N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C26H23ClN2O4 — CID 15993890

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)cc1Cl
InChIInChI=1S/C26H23ClN2O4/c1-32-21-14-22(33-2)20(13-19(21)27)28-25(30)23-17-9-5-6-10-18(17)26(31)29-12-11-15-7-3-4-8-16(15)24(23)29/h3-10,13-14,23-24H,11-12H2,1-2H3,(H,28,30)
InChIKeyKRBZILXUMCSLBR-UHFFFAOYSA-N
MW462.93 g/mol
LogP4.83
Rot. Bonds4

About N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 15993890) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID15993890
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)cc1Cl
InChIInChI=1S/C26H23ClN2O4/c1-32-21-14-22(33-2)20(13-19(21)27)28-25(30)23-17-9-5-6-10-18(17)26(31)29-12-11-15-7-3-4-8-16(15)24(23)29/h3-10,13-14,23-24H,11-12H2,1-2H3,(H,28,30)
InChIKeyKRBZILXUMCSLBR-UHFFFAOYSA-N
XLogP4.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(5-chloro-2,4-dimethoxyphenyl)-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 N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 15993890) is N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1cc(OC)c(NC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is KRBZILXUMCSLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-32-21-14-22(33-2)20(13-19(21)27)28-25(30)23-17-9-5-6-10-18(17)26(31)29-12-11-15-7-3-4-8-16(15)24(23)29/h3-10,13-14,23-24H,11-12H2,1-2H3,(H,28,30).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 462.93 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 15993890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).