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

C28H40ClN5O3 — CID 44601661

About (1S,3R,12bS)-9-chloro-3-[2-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (PubChem CID 44601661) has the molecular formula C28H40ClN5O3 and a molecular weight of 530.11 g/mol. Its IUPAC name is (1S,3R,12bS)-9-chloro-3-[2-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
• PubChem CID: 44601661
• Molecular Formula: C28H40ClN5O3
• Molecular Weight: 530.11 g/mol
• Exact Mass: 529.28
• IUPAC Name: (1S,3R,12bS)-9-chloro-3-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
• SMILES: CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C
• InChI: InChI=1S/C28H40ClN5O3/c1-6-33(7-2)27(37)22-15-18(16-24(35)30-12-8-13-32(4)5)26(36)34-14-11-20-21-17-19(29)9-10-23(21)31-25(20)28(22,34)3/h9-10,17-18,22,31H,6-8,11-16H2,1-5H3,(H,30,35)/t18-,22-,28+/m1/s1
• InChIKey: NICKMDJSSVQJOA-RENKFEOJSA-N
• XLogP: 3.38
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.11
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,12bS)-9-chloro-3-[2-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (CID 44601661) is (1S,3R,12bS)-9-chloro-3-[2-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-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)NCCCN(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C.

What is the InChIKey of (1S,3R,12bS)-9-chloro-3-[2-[3-(dimethylamino)propylamino]-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 NICKMDJSSVQJOA-RENKFEOJSA-N. The full InChI is InChI=1S/C28H40ClN5O3/c1-6-33(7-2)27(37)22-15-18(16-24(35)30-12-8-13-32(4)5)26(36)34-14-11-20-21-17-19(29)9-10-23(21)31-25(20)28(22,34)3/h9-10,17-18,22,31H,6-8,11-16H2,1-5H3,(H,30,35)/t18-,22-,28+/m1/s1.

What are the key properties of (1S,3R,12bS)-9-chloro-3-[2-[3-(dimethylamino)propylamino]-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-[3-(dimethylamino)propylamino]-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 530.11 g/mol, XLogP of 3.38, 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-(dimethylamino)propylamino]-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 44601661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).