1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-7-carboxamide

2.1.2 InChI

InChI=1S/C29H31N5O4/c1-38-24-10-7-21(8-11-24)20-34-28(36)25-12-9-22(19-26(25)31-29(34)37)27(35)30-13-14-32-15-17-33(18-16-32)23-5-3-2-4-6-23/h2-12,19H,13-18,20H2,1H3,(H,30,35)(H,31,37)

2.1.3 InChI Key

ORLLPGGNPFEIKC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)CN2C(=O)C3=C(C=C(C=C3)C(=O)NCCN4CCN(CC4)C5=CC=CC=C5)NC2=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3-(4-methoxybenzyl)-2,4-dioxo-n-[2-(4-phenylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydroquinazoline-7-carboxamide

2. Schembl13091079

3. Zinc63439872

4. Akos001758445

5. F6548-1218

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₁N₅O₄
Molecular Weight	513.6 g/mol
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	513.23760449 g/mol
Monoisotopic Mass	513.23760449 g/mol
Topological Polar Surface Area	94.2 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	818
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

3-[(4-Methoxyphenyl)methyl]-2,4-dioxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-7-carboxamide

3-[(4-Methoxyphenyl)methyl]-2,4-dioxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-quinazoline-7-carboxamide

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