2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide

C34H45ClN4O3 — CID 44601633

IUPAC2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide
SMILESCC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIInChI=1S/C34H45ClN4O3/c1-22(2)9-8-10-23(3)13-15-36-30(40)20-24-19-28(33(42)38-16-6-5-7-17-38)34(4)31-26(14-18-39(34)32(24)41)27-21-25(35)11-12-29(27)37-31/h9,11-13,21,24,28,37H,5-8,10,14-20H2,1-4H3,(H,36,40)/b23-13+/t24-,28-,34+/m1/s1
InChIKeyALEHTNDPMRHKOU-STZUEZEYSA-N
MW593.21 g/mol
LogP6.27
Rot. Bonds8

About 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide

2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide (PubChem CID 44601633) has the molecular formula C34H45ClN4O3 and a molecular weight of 593.21 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide.

Molecular Properties

Compound Name2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide
PubChem CID44601633
Molecular FormulaC34H45ClN4O3
Molecular Weight593.21 g/mol
Exact Mass592.32
IUPAC Name2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide
SMILESCC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O
InChIInChI=1S/C34H45ClN4O3/c1-22(2)9-8-10-23(3)13-15-36-30(40)20-24-19-28(33(42)38-16-6-5-7-17-38)34(4)31-26(14-18-39(34)32(24)41)27-21-25(35)11-12-29(27)37-31/h9,11-13,21,24,28,37H,5-8,10,14-20H2,1-4H3,(H,36,40)/b23-13+/t24-,28-,34+/m1/s1
InChIKeyALEHTNDPMRHKOU-STZUEZEYSA-N
XLogP6.27
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.21
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

(+)-Isomalbrancheamide B
CID 44562633
17-Chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56967987
trans-(1R,2R)-2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
CID 25142172
6-chloro-N,N-diethyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 2859649
6-Chloro-1-(4-methylphenyl)-2-(3-phenylpropanoyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11661899
1-[(1S)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 11718901
(s)-3-(5-Chloroindole-2-carbonylamino)-1-methyl-3,4-dihydrocarbostyril
CID 44357937
(R)-3-(5-chloroindole-2-carbonylamino)-1-methyl-3,4-dihydrocarbostyril
CID 44357938
Spiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indol]-2(1H)-one,5-chloro-2',3',4',9'-tetrahydro-3'-methyl-,(1'R,3'S)-
CID 46179404
3-Amino-1-(6-chloro-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 46224838
5-chloro-3'-methylspiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one
CID 46867512
(3R,3'R)-5-chloro-3'-methylspiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one
CID 46867651

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide?
The IUPAC name of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide (CID 44601633) is 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide.
What is the SMILES notation for 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide?
The canonical SMILES for 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide is CC(C)=CCC/C(C)=C/CNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4ccc(Cl)cc4c3CCN2C1=O.
What is the InChIKey of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide?
The InChIKey is ALEHTNDPMRHKOU-STZUEZEYSA-N. The full InChI is InChI=1S/C34H45ClN4O3/c1-22(2)9-8-10-23(3)13-15-36-30(40)20-24-19-28(33(42)38-16-6-5-7-17-38)34(4)31-26(14-18-39(34)32(24)41)27-21-25(35)11-12-29(27)37-31/h9,11-13,21,24,28,37H,5-8,10,14-20H2,1-4H3,(H,36,40)/b23-13+/t24-,28-,34+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide?
2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide has a molecular weight of 593.21 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide is sourced from PubChem (CID 44601633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).