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

C39H48N6O5 — CID 44602133

IUPAC2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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
SMILESO=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCCn1ccnc1
InChIInChI=1S/C39H48N6O5/c46-35(41-13-4-15-43-17-14-40-26-43)25-29-23-32(38(48)44-18-21-49-22-19-44)39(12-10-27-5-1-2-6-27)36-31(11-16-45(39)37(29)47)30-9-8-28(24-33(30)42-36)34-7-3-20-50-34/h3,7-9,14,17,20,24,26-27,29,32,42H,1-2,4-6,10-13,15-16,18-19,21-23,25H2,(H,41,46)/t29-,32-,39+/m1/s1
InChIKeyRHOYAGCCGJHQBK-AIKCQAODSA-N
MW680.85 g/mol
LogP5.27
Rot. Bonds11

About 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 44602133) has the molecular formula C39H48N6O5 and a molecular weight of 680.85 g/mol. Its IUPAC name is 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 CID44602133
Molecular FormulaC39H48N6O5
Molecular Weight680.85 g/mol
Exact Mass680.37
IUPAC Name2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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
SMILESO=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCCn1ccnc1
InChIInChI=1S/C39H48N6O5/c46-35(41-13-4-15-43-17-14-40-26-43)25-29-23-32(38(48)44-18-21-49-22-19-44)39(12-10-27-5-1-2-6-27)36-31(11-16-45(39)37(29)47)30-9-8-28(24-33(30)42-36)34-7-3-20-50-34/h3,7-9,14,17,20,24,26-27,29,32,42H,1-2,4-6,10-13,15-16,18-19,21-23,25H2,(H,41,46)/t29-,32-,39+/m1/s1
InChIKeyRHOYAGCCGJHQBK-AIKCQAODSA-N
XLogP5.27
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 55.27
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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 44602133) is 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCCn1ccnc1.
What is the InChIKey of 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 RHOYAGCCGJHQBK-AIKCQAODSA-N. The full InChI is InChI=1S/C39H48N6O5/c46-35(41-13-4-15-43-17-14-40-26-43)25-29-23-32(38(48)44-18-21-49-22-19-44)39(12-10-27-5-1-2-6-27)36-31(11-16-45(39)37(29)47)30-9-8-28(24-33(30)42-36)34-7-3-20-50-34/h3,7-9,14,17,20,24,26-27,29,32,42H,1-2,4-6,10-13,15-16,18-19,21-23,25H2,(H,41,46)/t29-,32-,39+/m1/s1.
What are the key properties of 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 680.85 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-10-(furan-2-yl)-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 44602133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).