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

C27H37ClN4O4 — CID 44601660

IUPAC(1S,3R,12bS)-9-chloro-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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)NCCCOC)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C
InChIInChI=1S/C27H37ClN4O4/c1-5-31(6-2)26(35)21-14-17(15-23(33)29-11-7-13-36-4)25(34)32-12-10-19-20-16-18(28)8-9-22(20)30-24(19)27(21,32)3/h8-9,16-17,21,30H,5-7,10-15H2,1-4H3,(H,29,33)/t17-,21-,27+/m1/s1
InChIKeyWZQMHKCUBAZGGE-QHOOGPDPSA-N
MW517.07 g/mol
LogP3.47
Rot. Bonds9

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

(1S,3R,12bS)-9-chloro-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (PubChem CID 44601660) has the molecular formula C27H37ClN4O4 and a molecular weight of 517.07 g/mol. Its IUPAC name is (1S,3R,12bS)-9-chloro-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
PubChem CID44601660
Molecular FormulaC27H37ClN4O4
Molecular Weight517.07 g/mol
Exact Mass516.25
IUPAC Name(1S,3R,12bS)-9-chloro-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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)NCCCOC)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C
InChIInChI=1S/C27H37ClN4O4/c1-5-31(6-2)26(35)21-14-17(15-23(33)29-11-7-13-36-4)25(34)32-12-10-19-20-16-18(28)8-9-22(20)30-24(19)27(21,32)3/h8-9,16-17,21,30H,5-7,10-15H2,1-4H3,(H,29,33)/t17-,21-,27+/m1/s1
InChIKeyWZQMHKCUBAZGGE-QHOOGPDPSA-N
XLogP3.47
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.07
LogP ≤ 53.47
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-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (CID 44601660) is (1S,3R,12bS)-9-chloro-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-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)NCCCOC)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C.
What is the InChIKey of (1S,3R,12bS)-9-chloro-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The InChIKey is WZQMHKCUBAZGGE-QHOOGPDPSA-N. The full InChI is InChI=1S/C27H37ClN4O4/c1-5-31(6-2)26(35)21-14-17(15-23(33)29-11-7-13-36-4)25(34)32-12-10-19-20-16-18(28)8-9-22(20)30-24(19)27(21,32)3/h8-9,16-17,21,30H,5-7,10-15H2,1-4H3,(H,29,33)/t17-,21-,27+/m1/s1.
What are the key properties of (1S,3R,12bS)-9-chloro-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
(1S,3R,12bS)-9-chloro-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide has a molecular weight of 517.07 g/mol, XLogP of 3.47, 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-N,N-diethyl-3-[2-(3-methoxypropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is sourced from PubChem (CID 44601660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).