[(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate

C41H45N5O6 — CID 46902343

IUPAC[(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccc(-c6ccc(OC)cc6)cc45)[C@@H]3C[C@@H]2N(C)C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C41H45N5O6/c1-25(52-41(48)43-29-11-17-32(51-5)18-12-29)35-24-46-21-20-33-34-22-27(26-6-13-30(49-3)14-7-26)8-19-36(34)44-39(33)38(46)23-37(35)45(2)40(47)42-28-9-15-31(50-4)16-10-28/h6-19,22,25,35,37-38,44H,20-21,23-24H2,1-5H3,(H,42,47)(H,43,48)/t25-,35-,37-,38-/m0/s1
InChIKeyFPMQIAHNVZSGRK-SVZJEEEDSA-N
MW703.84 g/mol
LogP7.95
Rot. Bonds9

About [(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate

[(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate (PubChem CID 46902343) has the molecular formula C41H45N5O6 and a molecular weight of 703.84 g/mol. Its IUPAC name is [(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate
PubChem CID46902343
Molecular FormulaC41H45N5O6
Molecular Weight703.84 g/mol
Exact Mass703.34
IUPAC Name[(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)O[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccc(-c6ccc(OC)cc6)cc45)[C@@H]3C[C@@H]2N(C)C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C41H45N5O6/c1-25(52-41(48)43-29-11-17-32(51-5)18-12-29)35-24-46-21-20-33-34-22-27(26-6-13-30(49-3)14-7-26)8-19-36(34)44-39(33)38(46)23-37(35)45(2)40(47)42-28-9-15-31(50-4)16-10-28/h6-19,22,25,35,37-38,44H,20-21,23-24H2,1-5H3,(H,42,47)(H,43,48)/t25-,35-,37-,38-/m0/s1
InChIKeyFPMQIAHNVZSGRK-SVZJEEEDSA-N
XLogP7.95
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate (CID 46902343) is [(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccc(-c6ccc(OC)cc6)cc45)[C@@H]3C[C@@H]2N(C)C(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of [(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate?
The InChIKey is FPMQIAHNVZSGRK-SVZJEEEDSA-N. The full InChI is InChI=1S/C41H45N5O6/c1-25(52-41(48)43-29-11-17-32(51-5)18-12-29)35-24-46-21-20-33-34-22-27(26-6-13-30(49-3)14-7-26)8-19-36(34)44-39(33)38(46)23-37(35)45(2)40(47)42-28-9-15-31(50-4)16-10-28/h6-19,22,25,35,37-38,44H,20-21,23-24H2,1-5H3,(H,42,47)(H,43,48)/t25-,35-,37-,38-/m0/s1.
What are the key properties of [(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate?
[(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate has a molecular weight of 703.84 g/mol, XLogP of 7.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,3R,12bS)-9-(4-methoxyphenyl)-2-[(4-methoxyphenyl)carbamoyl-methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethyl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 46902343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).