(1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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

C35H49ClN4O3 — CID 44601645

IUPAC(1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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
SMILESCC(C)=CCC/C(C)=C/CNC(=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/C35H49ClN4O3/c1-21(2)10-9-11-24(7)14-16-37-31(41)19-25-18-29(34(43)40(22(3)4)23(5)6)35(8)32-27(15-17-39(35)33(25)42)28-20-26(36)12-13-30(28)38-32/h10,12-14,20,22-23,25,29,38H,9,11,15-19H2,1-8H3,(H,37,41)/b24-14+/t25-,29-,35+/m1/s1
InChIKeyBMZQAEIZYUEPNQ-UBAURQCWSA-N
MW609.26 g/mol
LogP6.90
Rot. Bonds10

About (1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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 44601645) has the molecular formula C35H49ClN4O3 and a molecular weight of 609.26 g/mol. Its IUPAC name is (1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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 CID44601645
Molecular FormulaC35H49ClN4O3
Molecular Weight609.26 g/mol
Exact Mass608.35
IUPAC Name(1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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
SMILESCC(C)=CCC/C(C)=C/CNC(=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/C35H49ClN4O3/c1-21(2)10-9-11-24(7)14-16-37-31(41)19-25-18-29(34(43)40(22(3)4)23(5)6)35(8)32-27(15-17-39(35)33(25)42)28-20-26(36)12-13-30(28)38-32/h10,12-14,20,22-23,25,29,38H,9,11,15-19H2,1-8H3,(H,37,41)/b24-14+/t25-,29-,35+/m1/s1
InChIKeyBMZQAEIZYUEPNQ-UBAURQCWSA-N
XLogP6.90
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.26
LogP ≤ 56.90
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]-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

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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]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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 44601645) is (1S,3R,12bS)-9-chloro-3-[2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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 CC(C)=CCC/C(C)=C/CNC(=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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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 BMZQAEIZYUEPNQ-UBAURQCWSA-N. The full InChI is InChI=1S/C35H49ClN4O3/c1-21(2)10-9-11-24(7)14-16-37-31(41)19-25-18-29(34(43)40(22(3)4)23(5)6)35(8)32-27(15-17-39(35)33(25)42)28-20-26(36)12-13-30(28)38-32/h10,12-14,20,22-23,25,29,38H,9,11,15-19H2,1-8H3,(H,37,41)/b24-14+/t25-,29-,35+/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]-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-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-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 609.26 g/mol, XLogP of 6.90, 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]-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 44601645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).