(1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-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

C29H41ClN4O4 — CID 44601649

IUPAC(1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-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
SMILESCOCCCNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIInChI=1S/C29H41ClN4O4/c1-17(2)34(18(3)4)28(37)23-14-19(15-25(35)31-11-7-13-38-6)27(36)33-12-10-21-22-16-20(30)8-9-24(22)32-26(21)29(23,33)5/h8-9,16-19,23,32H,7,10-15H2,1-6H3,(H,31,35)/t19-,23-,29+/m1/s1
InChIKeyGPXMAGKMRJUFBN-CERFGUIQSA-N
MW545.12 g/mol
LogP4.25
Rot. Bonds9

About (1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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 44601649) has the molecular formula C29H41ClN4O4 and a molecular weight of 545.12 g/mol. Its IUPAC name is (1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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 CID44601649
Molecular FormulaC29H41ClN4O4
Molecular Weight545.12 g/mol
Exact Mass544.28
IUPAC Name(1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-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
SMILESCOCCCNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIInChI=1S/C29H41ClN4O4/c1-17(2)34(18(3)4)28(37)23-14-19(15-25(35)31-11-7-13-38-6)27(36)33-12-10-21-22-16-20(30)8-9-24(22)32-26(21)29(23,33)5/h8-9,16-19,23,32H,7,10-15H2,1-6H3,(H,31,35)/t19-,23-,29+/m1/s1
InChIKeyGPXMAGKMRJUFBN-CERFGUIQSA-N
XLogP4.25
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.12
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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 44601649) is (1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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 COCCCNC(=O)C[C@H]1C[C@H](C(=O)N(C(C)C)C(C)C)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O.
What is the InChIKey of (1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-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 GPXMAGKMRJUFBN-CERFGUIQSA-N. The full InChI is InChI=1S/C29H41ClN4O4/c1-17(2)34(18(3)4)28(37)23-14-19(15-25(35)31-11-7-13-38-6)27(36)33-12-10-21-22-16-20(30)8-9-24(22)32-26(21)29(23,33)5/h8-9,16-19,23,32H,7,10-15H2,1-6H3,(H,31,35)/t19-,23-,29+/m1/s1.
What are the key properties of (1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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 545.12 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,12bS)-9-chloro-3-[2-(3-methoxypropylamino)-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 44601649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).