1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

9,10-dihydroxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

2.1.2 InChI

InChI=1S/C17H23NO3/c1-10(2)5-12-9-18-4-3-11-6-16(20)17(21)7-13(11)14(18)8-15(12)19/h6-7,10,12,14,20-21H,3-5,8-9H2,1-2H3

2.1.3 InChI Key

HKXSWCIZVQFEQQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 89929-27-1

2. 9,10-dihydroxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

3. Schembl9971239

4. Amy41080

5. Mfcd29918466

6. Bs-17792

7. Ds-020839

8. Cs-0163113

9. Ft-0700778

10. R10054

11. 9,10-dihydroxy-3-isobutyl-3,4,6,7-tetrahydropyrido[2,1-a]isoquinolin-2(11bh)-one

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₃NO₃
Molecular Weight	289.4 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	289.16779360 g/mol
Monoisotopic Mass	289.16779360 g/mol
Topological Polar Surface Area	60.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	398
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 89929-27-1