(1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide

C31H41ClN4O3 — CID 44601655

IUPAC(1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C
InChIInChI=1S/C31H41ClN4O3/c1-4-35(5-2)30(39)25-17-21(18-27(37)33-15-13-20-9-7-6-8-10-20)29(38)36-16-14-23-24-19-22(32)11-12-26(24)34-28(23)31(25,36)3/h9,11-12,19,21,25,34H,4-8,10,13-18H2,1-3H3,(H,33,37)/t21-,25-,31+/m1/s1
InChIKeyIBCVEHQKWGNDGC-KVUJLMPWSA-N
MW553.15 g/mol
LogP5.32
Rot. Bonds8

About (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide

(1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (PubChem CID 44601655) has the molecular formula C31H41ClN4O3 and a molecular weight of 553.15 g/mol. Its IUPAC name is (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
PubChem CID44601655
Molecular FormulaC31H41ClN4O3
Molecular Weight553.15 g/mol
Exact Mass552.29
IUPAC Name(1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C
InChIInChI=1S/C31H41ClN4O3/c1-4-35(5-2)30(39)25-17-21(18-27(37)33-15-13-20-9-7-6-8-10-20)29(38)36-16-14-23-24-19-22(32)11-12-26(24)34-28(23)31(25,36)3/h9,11-12,19,21,25,34H,4-8,10,13-18H2,1-3H3,(H,33,37)/t21-,25-,31+/m1/s1
InChIKeyIBCVEHQKWGNDGC-KVUJLMPWSA-N
XLogP5.32
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.15
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The IUPAC name of (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (CID 44601655) is (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide.
What is the SMILES notation for (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The canonical SMILES for (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C.
What is the InChIKey of (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The InChIKey is IBCVEHQKWGNDGC-KVUJLMPWSA-N. The full InChI is InChI=1S/C31H41ClN4O3/c1-4-35(5-2)30(39)25-17-21(18-27(37)33-15-13-20-9-7-6-8-10-20)29(38)36-16-14-23-24-19-22(32)11-12-26(24)34-28(23)31(25,36)3/h9,11-12,19,21,25,34H,4-8,10,13-18H2,1-3H3,(H,33,37)/t21-,25-,31+/m1/s1.
What are the key properties of (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
(1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide has a molecular weight of 553.15 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is sourced from PubChem (CID 44601655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).