11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one

C26H30ClN3O4 — CID 22334529

IUPAC11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCN(c3cccc(Cl)c3)CC1)C1CCCCN1C2=O
InChIInChI=1S/C26H30ClN3O4/c1-33-22-15-19-20(16-23(22)34-2)25(31)30-9-4-3-8-21(30)24(19)26(32)29-12-10-28(11-13-29)18-7-5-6-17(27)14-18/h5-7,14-16,21,24H,3-4,8-13H2,1-2H3
InChIKeyJJHRZEBMGAARKA-UHFFFAOYSA-N
MW484.00 g/mol
LogP3.80
Rot. Bonds4

About 11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one

11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one (PubChem CID 22334529) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is 11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one.

Molecular Properties

Compound Name11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
PubChem CID22334529
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Name11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
SMILESCOc1cc2c(cc1OC)C(C(=O)N1CCN(c3cccc(Cl)c3)CC1)C1CCCCN1C2=O
InChIInChI=1S/C26H30ClN3O4/c1-33-22-15-19-20(16-23(22)34-2)25(31)30-9-4-3-8-21(30)24(19)26(32)29-12-10-28(11-13-29)18-7-5-6-17(27)14-18/h5-7,14-16,21,24H,3-4,8-13H2,1-2H3
InChIKeyJJHRZEBMGAARKA-UHFFFAOYSA-N
XLogP3.80
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one with MolForge

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
(3R,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 98183949
(13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 98178012
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 46503386
13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15995324
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 24680226
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 96588891
(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 8550212
(13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 94850439
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 17191849
(13S,13aS)-13-(4-cyclohexylpiperazine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92660710

Frequently Asked Questions

What is the IUPAC name of 11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one?
The IUPAC name of 11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one (CID 22334529) is 11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one.
What is the SMILES notation for 11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one?
The canonical SMILES for 11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one is COc1cc2c(cc1OC)C(C(=O)N1CCN(c3cccc(Cl)c3)CC1)C1CCCCN1C2=O.
What is the InChIKey of 11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one?
The InChIKey is JJHRZEBMGAARKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-33-22-15-19-20(16-23(22)34-2)25(31)30-9-4-3-8-21(30)24(19)26(32)29-12-10-28(11-13-29)18-7-5-6-17(27)14-18/h5-7,14-16,21,24H,3-4,8-13H2,1-2H3.
What are the key properties of 11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one?
11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one has a molecular weight of 484.00 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(3-chlorophenyl)piperazine-1-carbonyl]-8,9-dimethoxy-1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one is sourced from PubChem (CID 22334529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).