(1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide

C33H40N6O4 — CID 44602085

IUPAC(1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C
InChIInChI=1S/C33H40N6O4/c1-4-38(5-2)32(42)26-18-23(20-29(40)35-12-7-14-37-16-13-34-21-37)31(41)39-15-11-25-24-10-9-22(28-8-6-17-43-28)19-27(24)36-30(25)33(26,39)3/h6,8-10,13,16-17,19,21,23,26,36H,4-5,7,11-12,14-15,18,20H2,1-3H3,(H,35,40)/t23-,26-,33+/m1/s1
InChIKeyYHTSHMSYVWQXHI-CBBCSGBYSA-N
MW584.72 g/mol
LogP4.33
Rot. Bonds10

About (1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide

(1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (PubChem CID 44602085) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is (1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
PubChem CID44602085
Molecular FormulaC33H40N6O4
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC Name(1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C
InChIInChI=1S/C33H40N6O4/c1-4-38(5-2)32(42)26-18-23(20-29(40)35-12-7-14-37-16-13-34-21-37)31(41)39-15-11-25-24-10-9-22(28-8-6-17-43-28)19-27(24)36-30(25)33(26,39)3/h6,8-10,13,16-17,19,21,23,26,36H,4-5,7,11-12,14-15,18,20H2,1-3H3,(H,35,40)/t23-,26-,33+/m1/s1
InChIKeyYHTSHMSYVWQXHI-CBBCSGBYSA-N
XLogP4.33
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The IUPAC name of (1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (CID 44602085) is (1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide.
What is the SMILES notation for (1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The canonical SMILES for (1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is CCN(CC)C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(-c5ccco5)ccc34)[C@]12C.
What is the InChIKey of (1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The InChIKey is YHTSHMSYVWQXHI-CBBCSGBYSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-4-38(5-2)32(42)26-18-23(20-29(40)35-12-7-14-37-16-13-34-21-37)31(41)39-15-11-25-24-10-9-22(28-8-6-17-43-28)19-27(24)36-30(25)33(26,39)3/h6,8-10,13,16-17,19,21,23,26,36H,4-5,7,11-12,14-15,18,20H2,1-3H3,(H,35,40)/t23-,26-,33+/m1/s1.
What are the key properties of (1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
(1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is sourced from PubChem (CID 44602085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).