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-methoxypropyl)acetamide

C32H40N4O5 — CID 44602104

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-methoxypropyl)acetamide
SMILESCOCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O
InChIInChI=1S/C32H40N4O5/c1-32-25(31(39)35-13-4-3-5-14-35)18-22(20-28(37)33-12-7-16-40-2)30(38)36(32)15-11-24-23-10-9-21(27-8-6-17-41-27)19-26(23)34-29(24)32/h6,8-10,17,19,22,25,34H,3-5,7,11-16,18,20H2,1-2H3,(H,33,37)/t22-,25-,32+/m1/s1
InChIKeySDWZCHQNTMTECI-MXSNXVCKSA-N
MW560.70 g/mol
LogP4.22
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-methoxypropyl)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-methoxypropyl)acetamide (PubChem CID 44602104) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 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-methoxypropyl)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-methoxypropyl)acetamide
PubChem CID44602104
Molecular FormulaC32H40N4O5
Molecular Weight560.70 g/mol
Exact Mass560.30
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-methoxypropyl)acetamide
SMILESCOCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O
InChIInChI=1S/C32H40N4O5/c1-32-25(31(39)35-13-4-3-5-14-35)18-22(20-28(37)33-12-7-16-40-2)30(38)36(32)15-11-24-23-10-9-21(27-8-6-17-41-27)19-26(23)34-29(24)32/h6,8-10,17,19,22,25,34H,3-5,7,11-16,18,20H2,1-2H3,(H,33,37)/t22-,25-,32+/m1/s1
InChIKeySDWZCHQNTMTECI-MXSNXVCKSA-N
XLogP4.22
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxypropyl)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-methoxypropyl)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-methoxypropyl)acetamide (CID 44602104) 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-methoxypropyl)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-methoxypropyl)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-methoxypropyl)acetamide is COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(C)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O.
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-methoxypropyl)acetamide?
The InChIKey is SDWZCHQNTMTECI-MXSNXVCKSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-32-25(31(39)35-13-4-3-5-14-35)18-22(20-28(37)33-12-7-16-40-2)30(38)36(32)15-11-24-23-10-9-21(27-8-6-17-41-27)19-26(23)34-29(24)32/h6,8-10,17,19,22,25,34H,3-5,7,11-16,18,20H2,1-2H3,(H,33,37)/t22-,25-,32+/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-methoxypropyl)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-methoxypropyl)acetamide has a molecular weight of 560.70 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-methoxypropyl)acetamide is sourced from PubChem (CID 44602104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).