Barnidipine

Synopsis, Chemistry

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3,803

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Also known as: Chembl1196918, Chembl4797317, Zinc26569563

Molecular Formula

C₂₇H₂₉N₃O₆

Molecular Weight

491.5 g/mol

InChI Key

VXMOONUMYLCFJD-RDGATRHJSA-N

1 2D Structure

Barnidipine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-O-[(3R)-1-benzylpyrrolidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

2.1.2 InChI

InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25+/m1/s1

2.1.3 InChI Key

VXMOONUMYLCFJD-RDGATRHJSA-N

2.1.4 Canonical SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

2.1.5 Isomeric SMILES

CC1=C([C@@H](C(=C(N1)C)C(=O)O[C@@H]2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl1196918

2. Chembl4797317

3. Zinc26569563

2.3 Create Date

2005-10-11

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₉N₃O₆
Molecular Weight	491.5 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	491.20563565 g/mol
Monoisotopic Mass	491.20563565 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	917
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1