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

C33H45ClN4O3 — CID 44601644

IUPAC(1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C
InChIInChI=1S/C33H45ClN4O3/c1-20(2)38(21(3)4)32(41)27-17-23(18-29(39)35-15-13-22-9-7-6-8-10-22)31(40)37-16-14-25-26-19-24(34)11-12-28(26)36-30(25)33(27,37)5/h9,11-12,19-21,23,27,36H,6-8,10,13-18H2,1-5H3,(H,35,39)/t23-,27-,33+/m1/s1
InChIKeySWSFLVWOKXHALU-OTEOEGHSSA-N
MW581.20 g/mol
LogP6.10
Rot. Bonds8

About (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (PubChem CID 44601644) has the molecular formula C33H45ClN4O3 and a molecular weight of 581.20 g/mol. Its IUPAC name is (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
PubChem CID44601644
Molecular FormulaC33H45ClN4O3
Molecular Weight581.20 g/mol
Exact Mass580.32
IUPAC Name(1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C
InChIInChI=1S/C33H45ClN4O3/c1-20(2)38(21(3)4)32(41)27-17-23(18-29(39)35-15-13-22-9-7-6-8-10-22)31(40)37-16-14-25-26-19-24(34)11-12-28(26)36-30(25)33(27,37)5/h9,11-12,19-21,23,27,36H,6-8,10,13-18H2,1-5H3,(H,35,39)/t23-,27-,33+/m1/s1
InChIKeySWSFLVWOKXHALU-OTEOEGHSSA-N
XLogP6.10
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.20
LogP ≤ 56.10
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]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (CID 44601644) is (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCC2=CCCCC2)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C)C(C)C.
What is the InChIKey of (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The InChIKey is SWSFLVWOKXHALU-OTEOEGHSSA-N. The full InChI is InChI=1S/C33H45ClN4O3/c1-20(2)38(21(3)4)32(41)27-17-23(18-29(39)35-15-13-22-9-7-6-8-10-22)31(40)37-16-14-25-26-19-24(34)11-12-28(26)36-30(25)33(27,37)5/h9,11-12,19-21,23,27,36H,6-8,10,13-18H2,1-5H3,(H,35,39)/t23-,27-,33+/m1/s1.
What are the key properties of (1S,3R,12bS)-9-chloro-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-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]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide has a molecular weight of 581.20 g/mol, XLogP of 6.10, 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]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is sourced from PubChem (CID 44601644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).