N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide

C28H28N2O5 — CID 101255865

IUPACN-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide
SMILESCOc1ccc(Cc2nc(C(=O)NCc3ccccc3)cc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C28H28N2O5/c1-32-24-11-10-19(13-25(24)33-2)12-22-21-16-27(35-4)26(34-3)15-20(21)14-23(30-22)28(31)29-17-18-8-6-5-7-9-18/h5-11,13-16H,12,17H2,1-4H3,(H,29,31)
InChIKeyGICLQCRLXSCLGZ-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.79
Rot. Bonds9

About N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide

N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide (PubChem CID 101255865) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide
PubChem CID101255865
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC NameN-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide
SMILESCOc1ccc(Cc2nc(C(=O)NCc3ccccc3)cc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C28H28N2O5/c1-32-24-11-10-19(13-25(24)33-2)12-22-21-16-27(35-4)26(34-3)15-20(21)14-23(30-22)28(31)29-17-18-8-6-5-7-9-18/h5-11,13-16H,12,17H2,1-4H3,(H,29,31)
InChIKeyGICLQCRLXSCLGZ-UHFFFAOYSA-N
XLogP4.79
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464992
4-(benzylamino)-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 109209796
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 62234893
N-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 51261874
N-[(3,4-dimethoxyphenyl)methyl]-5-phenylpyridine-2-carboxamide
CID 110683588
N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109346649
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
N-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylethylamino)pyridazine-3-carboxamide
CID 109121525
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
N-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 8713252
N-benzyl-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109346723

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide?
The IUPAC name of N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide (CID 101255865) is N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide.
What is the SMILES notation for N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide?
The canonical SMILES for N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide is COc1ccc(Cc2nc(C(=O)NCc3ccccc3)cc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide?
The InChIKey is GICLQCRLXSCLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-32-24-11-10-19(13-25(24)33-2)12-22-21-16-27(35-4)26(34-3)15-20(21)14-23(30-22)28(31)29-17-18-8-6-5-7-9-18/h5-11,13-16H,12,17H2,1-4H3,(H,29,31).
What are the key properties of N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide?
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide is sourced from PubChem (CID 101255865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).