(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

C30H38N2O4 — CID 129419686

IUPAC(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
SMILESCCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C30H38N2O4/c1-5-35-25-16-20-14-15-32-28(23(20)17-26(25)36-6-2)27(21-11-7-8-12-22(21)30(32)34)29(33)31-24-13-9-10-18(3)19(24)4/h7-8,11-12,16-19,24,27-28H,5-6,9-10,13-15H2,1-4H3,(H,31,33)/t18-,19-,24-,27-,28-/m1/s1
InChIKeyPEDABYSOEDOCAD-MTKLRNTHSA-N
MW490.64 g/mol
LogP5.26
Rot. Bonds6

About (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

(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 (PubChem CID 129419686) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129419686
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name(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
SMILESCCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C30H38N2O4/c1-5-35-25-16-20-14-15-32-28(23(20)17-26(25)36-6-2)27(21-11-7-8-12-22(21)30(32)34)29(33)31-24-13-9-10-18(3)19(24)4/h7-8,11-12,16-19,24,27-28H,5-6,9-10,13-15H2,1-4H3,(H,31,33)/t18-,19-,24-,27-,28-/m1/s1
InChIKeyPEDABYSOEDOCAD-MTKLRNTHSA-N
XLogP5.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c3ccccc3C(=O)N1CC2.
What is the InChIKey of (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?
The InChIKey is PEDABYSOEDOCAD-MTKLRNTHSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-5-35-25-16-20-14-15-32-28(23(20)17-26(25)36-6-2)27(21-11-7-8-12-22(21)30(32)34)29(33)31-24-13-9-10-18(3)19(24)4/h7-8,11-12,16-19,24,27-28H,5-6,9-10,13-15H2,1-4H3,(H,31,33)/t18-,19-,24-,27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.64 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129419686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).