2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide

C34H40N6O4 — CID 44602109

IUPAC2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1
InChIInChI=1S/C34H40N6O4/c1-34-27(33(43)39-14-3-2-4-15-39)19-24(21-30(41)36-11-6-13-38-17-12-35-22-38)32(42)40(34)16-10-26-25-9-8-23(29-7-5-18-44-29)20-28(25)37-31(26)34/h5,7-9,12,17-18,20,22,24,27,37H,2-4,6,10-11,13-16,19,21H2,1H3,(H,36,41)/t24-,27-,34+/m1/s1
InChIKeySARISZORNUNROV-NGCWJHASSA-N
MW596.73 g/mol
LogP4.47
Rot. Bonds8

About 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide

2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 44602109) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID44602109
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1
InChIInChI=1S/C34H40N6O4/c1-34-27(33(43)39-14-3-2-4-15-39)19-24(21-30(41)36-11-6-13-38-17-12-35-22-38)32(42)40(34)16-10-26-25-9-8-23(29-7-5-18-44-29)20-28(25)37-31(26)34/h5,7-9,12,17-18,20,22,24,27,37H,2-4,6,10-11,13-16,19,21H2,1H3,(H,36,41)/t24-,27-,34+/m1/s1
InChIKeySARISZORNUNROV-NGCWJHASSA-N
XLogP4.47
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-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,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-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,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide (CID 44602109) is 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-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,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-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,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide is C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCCCC1.
What is the InChIKey of 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is SARISZORNUNROV-NGCWJHASSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-34-27(33(43)39-14-3-2-4-15-39)19-24(21-30(41)36-11-6-13-38-17-12-35-22-38)32(42)40(34)16-10-26-25-9-8-23(29-7-5-18-44-29)20-28(25)37-31(26)34/h5,7-9,12,17-18,20,22,24,27,37H,2-4,6,10-11,13-16,19,21H2,1H3,(H,36,41)/t24-,27-,34+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 596.73 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 44602109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).