(13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C27H34N2O4 — CID 92656391

IUPAC(13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCCCN(C)C(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OCC)c(OCC)cc3[C@H]12
InChIInChI=1S/C27H34N2O4/c1-5-8-14-28(4)27(31)24-19-11-9-10-12-20(19)26(30)29-15-13-18-16-22(32-6-2)23(33-7-3)17-21(18)25(24)29/h9-12,16-17,24-25H,5-8,13-15H2,1-4H3/t24-,25-/m1/s1
InChIKeyWSSGTRUVHXKLPL-JWQCQUIFSA-N
MW450.58 g/mol
LogP4.58
Rot. Bonds8

About (13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

(13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92656391) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name(13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID92656391
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCCCN(C)C(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OCC)c(OCC)cc3[C@H]12
InChIInChI=1S/C27H34N2O4/c1-5-8-14-28(4)27(31)24-19-11-9-10-12-20(19)26(30)29-15-13-18-16-22(32-6-2)23(33-7-3)17-21(18)25(24)29/h9-12,16-17,24-25H,5-8,13-15H2,1-4H3/t24-,25-/m1/s1
InChIKeyWSSGTRUVHXKLPL-JWQCQUIFSA-N
XLogP4.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 20853131
N-benzyl-2,3-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22430138
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
(13S,13aR)-2,3-diethoxy-N-(3-ethoxypropyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656464
(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
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
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
(13R,13aS)-N-(3,3-diethoxypropyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656447
N-(3-chlorophenyl)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15999960
(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-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656341
(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

Frequently Asked Questions

What is the IUPAC name of (13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of (13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92656391) is (13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for (13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for (13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCCCN(C)C(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OCC)c(OCC)cc3[C@H]12.
What is the InChIKey of (13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is WSSGTRUVHXKLPL-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-5-8-14-28(4)27(31)24-19-11-9-10-12-20(19)26(30)29-15-13-18-16-22(32-6-2)23(33-7-3)17-21(18)25(24)29/h9-12,16-17,24-25H,5-8,13-15H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of (13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
(13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,13aS)-N-butyl-2,3-diethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92656391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).