2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C28H28N2O5 — CID 22430159

IUPAC2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3C12
InChIInChI=1S/C28H28N2O5/c1-16-9-10-22(33-2)21(13-16)29-27(31)25-18-7-5-6-8-19(18)28(32)30-12-11-17-14-23(34-3)24(35-4)15-20(17)26(25)30/h5-10,13-15,25-26H,11-12H2,1-4H3,(H,29,31)
InChIKeyMIRJLGFBFZPIKB-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.50
Rot. Bonds5

About 2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 22430159) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID22430159
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3C12
InChIInChI=1S/C28H28N2O5/c1-16-9-10-22(33-2)21(13-16)29-27(31)25-18-7-5-6-8-19(18)28(32)30-12-11-17-14-23(34-3)24(35-4)15-20(17)26(25)30/h5-10,13-15,25-26H,11-12H2,1-4H3,(H,29,31)
InChIKeyMIRJLGFBFZPIKB-UHFFFAOYSA-N
XLogP4.50
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of 2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 22430159) is 2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for 2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for 2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1ccc(C)cc1NC(=O)C1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3C12.
What is the InChIKey of 2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is MIRJLGFBFZPIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-16-9-10-22(33-2)21(13-16)29-27(31)25-18-7-5-6-8-19(18)28(32)30-12-11-17-14-23(34-3)24(35-4)15-20(17)26(25)30/h5-10,13-15,25-26H,11-12H2,1-4H3,(H,29,31).
What are the key properties of 2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-(2-methoxy-5-methylphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 22430159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).