2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide

C36H48N6O5 — CID 44601801

IUPAC2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIInChI=1S/C36H48N6O5/c1-46-27-7-8-31-29(23-27)28-10-15-42-34(44)26(22-32(43)38-12-4-14-40-16-13-37-24-40)21-30(35(45)41-17-19-47-20-18-41)36(42,33(28)39-31)11-9-25-5-2-3-6-25/h7-8,13,16,23-26,30,39H,2-6,9-12,14-15,17-22H2,1H3,(H,38,43)/t26?,30-,36+/m1/s1
InChIKeyJEFMCGHUPXBRIP-MTMXIJGSSA-N
MW644.82 g/mol
LogP4.01
Rot. Bonds11

About 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide

2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 44601801) has the molecular formula C36H48N6O5 and a molecular weight of 644.82 g/mol. Its IUPAC name is 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID44601801
Molecular FormulaC36H48N6O5
Molecular Weight644.82 g/mol
Exact Mass644.37
IUPAC Name2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIInChI=1S/C36H48N6O5/c1-46-27-7-8-31-29(23-27)28-10-15-42-34(44)26(22-32(43)38-12-4-14-40-16-13-37-24-40)21-30(35(45)41-17-19-47-20-18-41)36(42,33(28)39-31)11-9-25-5-2-3-6-25/h7-8,13,16,23-26,30,39H,2-6,9-12,14-15,17-22H2,1H3,(H,38,43)/t26?,30-,36+/m1/s1
InChIKeyJEFMCGHUPXBRIP-MTMXIJGSSA-N
XLogP4.01
TPSA121.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.82
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide (CID 44601801) is 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1.
What is the InChIKey of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is JEFMCGHUPXBRIP-MTMXIJGSSA-N. The full InChI is InChI=1S/C36H48N6O5/c1-46-27-7-8-31-29(23-27)28-10-15-42-34(44)26(22-32(43)38-12-4-14-40-16-13-37-24-40)21-30(35(45)41-17-19-47-20-18-41)36(42,33(28)39-31)11-9-25-5-2-3-6-25/h7-8,13,16,23-26,30,39H,2-6,9-12,14-15,17-22H2,1H3,(H,38,43)/t26?,30-,36+/m1/s1.
What are the key properties of 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 644.82 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 44601801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).