2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C36H35N3O4 — CID 46248437

IUPAC2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)C1C(C(=O)Nc3ccc4c(c3)c3ccccc3n4CC)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C36H35N3O4/c1-4-38-29-14-10-9-11-24(29)28-20-23(15-16-30(28)38)37-35(40)33-25-12-7-8-13-26(25)36(41)39-18-17-22-19-31(42-5-2)32(43-6-3)21-27(22)34(33)39/h7-16,19-21,33-34H,4-6,17-18H2,1-3H3,(H,37,40)
InChIKeyYWWQNGSPFQKRIN-UHFFFAOYSA-N
MW573.69 g/mol
LogP7.09
Rot. Bonds7

About 2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 46248437) has the molecular formula C36H35N3O4 and a molecular weight of 573.69 g/mol. Its IUPAC name is 2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID46248437
Molecular FormulaC36H35N3O4
Molecular Weight573.69 g/mol
Exact Mass573.26
IUPAC Name2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)C1C(C(=O)Nc3ccc4c(c3)c3ccccc3n4CC)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C36H35N3O4/c1-4-38-29-14-10-9-11-24(29)28-20-23(15-16-30(28)38)37-35(40)33-25-12-7-8-13-26(25)36(41)39-18-17-22-19-31(42-5-2)32(43-6-3)21-27(22)34(33)39/h7-16,19-21,33-34H,4-6,17-18H2,1-3H3,(H,37,40)
InChIKeyYWWQNGSPFQKRIN-UHFFFAOYSA-N
XLogP7.09
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15999960
(13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656341
(13S,13aR)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92906252
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 46248441
(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656464
2,3-diethoxy-N-[3-(4-ethylpiperazin-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430994
(13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656447
(13S,13aS)-2,3-diethoxy-N-(2-methyl-3-nitrophenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656486
(13R,13aS)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 129419686
(13R,13aR)-2,3-diethoxy-8-oxo-N-(3-propan-2-yloxypropyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656445
(13S,13aS)-2,3-diethoxy-8-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656480
ethyl 4-[(13R,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperazine-1-carboxylate
CID 92656371

Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of 2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 46248437) is 2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for 2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for 2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCOc1cc2c(cc1OCC)C1C(C(=O)Nc3ccc4c(c3)c3ccccc3n4CC)c3ccccc3C(=O)N1CC2.
What is the InChIKey of 2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is YWWQNGSPFQKRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O4/c1-4-38-29-14-10-9-11-24(29)28-20-23(15-16-30(28)38)37-35(40)33-25-12-7-8-13-26(25)36(41)39-18-17-22-19-31(42-5-2)32(43-6-3)21-27(22)34(33)39/h7-16,19-21,33-34H,4-6,17-18H2,1-3H3,(H,37,40).
What are the key properties of 2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 573.69 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-N-(9-ethylcarbazol-3-yl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 46248437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).