methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C29H31N3O8 — CID 139824014

IUPACmethyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cccc(CO)n3)cc2c(=O)n1N(C)C
InChIInChI=1S/C29H31N3O8/c1-31(2)32-26(29(35)39-6)25(17-12-23(36-3)27(38-5)24(13-17)37-4)21-11-10-20(14-22(21)28(32)34)40-16-19-9-7-8-18(15-33)30-19/h7-14,33H,15-16H2,1-6H3
InChIKeyCGFCGMUNZBQJNI-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.14
Rot. Bonds10

About methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 139824014) has the molecular formula C29H31N3O8 and a molecular weight of 549.58 g/mol. Its IUPAC name is methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID139824014
Molecular FormulaC29H31N3O8
Molecular Weight549.58 g/mol
Exact Mass549.21
IUPAC Namemethyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cccc(CO)n3)cc2c(=O)n1N(C)C
InChIInChI=1S/C29H31N3O8/c1-31(2)32-26(29(35)39-6)25(17-12-23(36-3)27(38-5)24(13-17)37-4)21-11-10-20(14-22(21)28(32)34)40-16-19-9-7-8-18(15-33)30-19/h7-14,33H,15-16H2,1-6H3
InChIKeyCGFCGMUNZBQJNI-UHFFFAOYSA-N
XLogP3.14
TPSA121.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate 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 methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 139824014) is methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cccc(CO)n3)cc2c(=O)n1N(C)C.
What is the InChIKey of methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is CGFCGMUNZBQJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O8/c1-31(2)32-26(29(35)39-6)25(17-12-23(36-3)27(38-5)24(13-17)37-4)21-11-10-20(14-22(21)28(32)34)40-16-19-9-7-8-18(15-33)30-19/h7-14,33H,15-16H2,1-6H3.
What are the key properties of methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 549.58 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylamino)-7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 139824014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).