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

C33H45ClN4O3 — CID 44601656

IUPAC(1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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)NC/C=C(\C)CCC=C(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C
InChIInChI=1S/C33H45ClN4O3/c1-7-37(8-2)32(41)27-18-23(19-29(39)35-16-14-22(5)11-9-10-21(3)4)31(40)38-17-15-25-26-20-24(34)12-13-28(26)36-30(25)33(27,38)6/h10,12-14,20,23,27,36H,7-9,11,15-19H2,1-6H3,(H,35,39)/b22-14+/t23-,27-,33+/m1/s1
InChIKeyLIPKNUHAYOOTLH-IKGMGOKGSA-N
MW581.20 g/mol
LogP6.12
Rot. Bonds10

About (1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (PubChem CID 44601656) 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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
PubChem CID44601656
Molecular FormulaC33H45ClN4O3
Molecular Weight581.20 g/mol
Exact Mass580.32
IUPAC Name(1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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)NC/C=C(\C)CCC=C(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C
InChIInChI=1S/C33H45ClN4O3/c1-7-37(8-2)32(41)27-18-23(19-29(39)35-16-14-22(5)11-9-10-21(3)4)31(40)38-17-15-25-26-20-24(34)12-13-28(26)36-30(25)33(27,38)6/h10,12-14,20,23,27,36H,7-9,11,15-19H2,1-6H3,(H,35,39)/b22-14+/t23-,27-,33+/m1/s1
InChIKeyLIPKNUHAYOOTLH-IKGMGOKGSA-N
XLogP6.12
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.20
LogP ≤ 56.12
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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoethyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (CID 44601656) is (1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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)NC/C=C(\C)CCC=C(C)C)C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@]12C.
What is the InChIKey of (1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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 LIPKNUHAYOOTLH-IKGMGOKGSA-N. The full InChI is InChI=1S/C33H45ClN4O3/c1-7-37(8-2)32(41)27-18-23(19-29(39)35-16-14-22(5)11-9-10-21(3)4)31(40)38-17-15-25-26-20-24(34)12-13-28(26)36-30(25)33(27,38)6/h10,12-14,20,23,27,36H,7-9,11,15-19H2,1-6H3,(H,35,39)/b22-14+/t23-,27-,33+/m1/s1.
What are the key properties of (1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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 581.20 g/mol, XLogP of 6.12, 10 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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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 44601656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).