2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide

C25H28N2O6 — CID 92653473

IUPAC2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide
SMILESCCOc1ccc(-n2cc(C(=O)NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C25H28N2O6/c1-4-32-17-9-7-16(8-10-17)27-15-21(24(28)26-14-18-6-5-11-33-18)19-12-22(30-2)23(31-3)13-20(19)25(27)29/h7-10,12-13,15,18H,4-6,11,14H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyYZLFWQFPYBWHPW-SFHVURJKSA-N
MW452.51 g/mol
LogP3.32
Rot. Bonds8

About 2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide

2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide (PubChem CID 92653473) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide
PubChem CID92653473
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide
SMILESCCOc1ccc(-n2cc(C(=O)NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C25H28N2O6/c1-4-32-17-9-7-16(8-10-17)27-15-21(24(28)26-14-18-6-5-11-33-18)19-12-22(30-2)23(31-3)13-20(19)25(27)29/h7-10,12-13,15,18H,4-6,11,14H2,1-3H3,(H,26,28)/t18-/m0/s1
InChIKeyYZLFWQFPYBWHPW-SFHVURJKSA-N
XLogP3.32
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide with MolForge

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Related Compounds

2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
CID 4695030
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
1-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 91945572
1-(4-methoxyphenyl)-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 97465078
4-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105585
2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 4781408
5-chloro-2-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 17297293
3-ethoxy-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 24506289
(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 40964263
5-[(4-ethoxyphenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 756937
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[[(2S)-oxolan-2-yl]methyl]naphthalene-1-carboxamide
CID 59813247
5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93099870

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide (CID 92653473) is 2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide is CCOc1ccc(-n2cc(C(=O)NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide?
The InChIKey is YZLFWQFPYBWHPW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-32-17-9-7-16(8-10-17)27-15-21(24(28)26-14-18-6-5-11-33-18)19-12-22(30-2)23(31-3)13-20(19)25(27)29/h7-10,12-13,15,18H,4-6,11,14H2,1-3H3,(H,26,28)/t18-/m0/s1.
What are the key properties of 2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide?
2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 92653473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).