2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-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

C33H38N6O5 — CID 44602121

IUPAC2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-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
SMILESC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCOCC1
InChIInChI=1S/C33H38N6O5/c1-33-26(32(42)38-13-16-43-17-14-38)18-23(20-29(40)35-8-3-10-37-12-9-34-21-37)31(41)39(33)11-7-25-24-6-5-22(28-4-2-15-44-28)19-27(24)36-30(25)33/h2,4-6,9,12,15,19,21,23,26,36H,3,7-8,10-11,13-14,16-18,20H2,1H3,(H,35,40)/t23-,26-,33+/m1/s1
InChIKeyVEVCYJQRYNAVLD-CBBCSGBYSA-N
MW598.70 g/mol
LogP3.32
Rot. Bonds8

About 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-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,3R,12bS)-10-(furan-2-yl)-12b-methyl-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 44602121) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-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,3R,12bS)-10-(furan-2-yl)-12b-methyl-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 CID44602121
Molecular FormulaC33H38N6O5
Molecular Weight598.70 g/mol
Exact Mass598.29
IUPAC Name2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-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
SMILESC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCOCC1
InChIInChI=1S/C33H38N6O5/c1-33-26(32(42)38-13-16-43-17-14-38)18-23(20-29(40)35-8-3-10-37-12-9-34-21-37)31(41)39(33)11-7-25-24-6-5-22(28-4-2-15-44-28)19-27(24)36-30(25)33/h2,4-6,9,12,15,19,21,23,26,36H,3,7-8,10-11,13-14,16-18,20H2,1H3,(H,35,40)/t23-,26-,33+/m1/s1
InChIKeyVEVCYJQRYNAVLD-CBBCSGBYSA-N
XLogP3.32
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-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,3R,12bS)-10-(furan-2-yl)-12b-methyl-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,3R,12bS)-10-(furan-2-yl)-12b-methyl-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 44602121) is 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-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,3R,12bS)-10-(furan-2-yl)-12b-methyl-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,3R,12bS)-10-(furan-2-yl)-12b-methyl-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 C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCOCC1.
What is the InChIKey of 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-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 VEVCYJQRYNAVLD-CBBCSGBYSA-N. The full InChI is InChI=1S/C33H38N6O5/c1-33-26(32(42)38-13-16-43-17-14-38)18-23(20-29(40)35-8-3-10-37-12-9-34-21-37)31(41)39(33)11-7-25-24-6-5-22(28-4-2-15-44-28)19-27(24)36-30(25)33/h2,4-6,9,12,15,19,21,23,26,36H,3,7-8,10-11,13-14,16-18,20H2,1H3,(H,35,40)/t23-,26-,33+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-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,3R,12bS)-10-(furan-2-yl)-12b-methyl-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 598.70 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-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 44602121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).