2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride

C32H32Cl2N4O6 — CID 45260672

IUPAC2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride
SMILESCNC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C32H30N4O6.2ClH/c1-34-31(37)29-28(19-15-26(39-2)30(41-4)27(16-19)40-3)24-13-12-23(42-18-21-7-5-6-14-35-21)17-25(24)32(38)36(29)22-10-8-20(33)9-11-22;;/h5-17H,18,33H2,1-4H3,(H,34,37);2*1H
InChIKeyWXDYLAVEXPKDDI-UHFFFAOYSA-N
MW639.54 g/mol
LogP5.44
Rot. Bonds9

About 2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride

2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride (PubChem CID 45260672) has the molecular formula C32H32Cl2N4O6 and a molecular weight of 639.54 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride
PubChem CID45260672
Molecular FormulaC32H32Cl2N4O6
Molecular Weight639.54 g/mol
Exact Mass638.17
IUPAC Name2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride
SMILESCNC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C32H30N4O6.2ClH/c1-34-31(37)29-28(19-15-26(39-2)30(41-4)27(16-19)40-3)24-13-12-23(42-18-21-7-5-6-14-35-21)17-25(24)32(38)36(29)22-10-8-20(33)9-11-22;;/h5-17H,18,33H2,1-4H3,(H,34,37);2*1H
InChIKeyWXDYLAVEXPKDDI-UHFFFAOYSA-N
XLogP5.44
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.54
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride (CID 45260672) is 2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride is CNC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl.
What is the InChIKey of 2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride?
The InChIKey is WXDYLAVEXPKDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O6.2ClH/c1-34-31(37)29-28(19-15-26(39-2)30(41-4)27(16-19)40-3)24-13-12-23(42-18-21-7-5-6-14-35-21)17-25(24)32(38)36(29)22-10-8-20(33)9-11-22;;/h5-17H,18,33H2,1-4H3,(H,34,37);2*1H.
What are the key properties of 2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride?
2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride has a molecular weight of 639.54 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-methyl-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxamide;dihydrochloride is sourced from PubChem (CID 45260672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).