N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide

C27H27N3O4 — CID 6621179

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
SMILESCOc1ccccc1Nc1ncc(C(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc12
InChIInChI=1S/C27H27N3O4/c1-32-23-11-7-6-10-22(23)30-26-20-9-5-4-8-19(20)21(17-29-26)27(31)28-15-14-18-12-13-24(33-2)25(16-18)34-3/h4-13,16-17H,14-15H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyLGUMZICTZLVUJS-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.98
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide (PubChem CID 6621179) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
PubChem CID6621179
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
SMILESCOc1ccccc1Nc1ncc(C(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc12
InChIInChI=1S/C27H27N3O4/c1-32-23-11-7-6-10-22(23)30-26-20-9-5-4-8-19(20)21(17-29-26)27(31)28-15-14-18-12-13-24(33-2)25(16-18)34-3/h4-13,16-17H,14-15H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyLGUMZICTZLVUJS-UHFFFAOYSA-N
XLogP4.98
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 15991965
N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 122174479
2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyanilino)pyridine-3-carboxamide
CID 55394070
N-[3-(N-ethyl-3-methylanilino)propyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 22422389
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 4094581
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 92648353
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906
N-[(3,4-dimethoxyphenyl)methyl]-6-(2-methoxyanilino)pyridazine-3-carboxamide
CID 109123487

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide (CID 6621179) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide is COc1ccccc1Nc1ncc(C(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc12.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
The InChIKey is LGUMZICTZLVUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-32-23-11-7-6-10-22(23)30-26-20-9-5-4-8-19(20)21(17-29-26)27(31)28-15-14-18-12-13-24(33-2)25(16-18)34-3/h4-13,16-17H,14-15H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyanilino)isoquinoline-4-carboxamide is sourced from PubChem (CID 6621179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).