N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide

C28H28N2O5 — CID 5306254

IUPACN-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide
SMILESCOc1ccc(C(NC(=O)c2ccc(C)cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C28H28N2O5/c1-17-6-8-18(9-7-17)28(31)30-26(20-10-11-22(32-2)23(15-20)33-3)27-21-16-25(35-5)24(34-4)14-19(21)12-13-29-27/h6-16,26H,1-5H3,(H,30,31)
InChIKeyBZDULKGWCHBIAF-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.10
Rot. Bonds8

About N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide

N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide (PubChem CID 5306254) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide
PubChem CID5306254
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC NameN-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide
SMILESCOc1ccc(C(NC(=O)c2ccc(C)cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C28H28N2O5/c1-17-6-8-18(9-7-17)28(31)30-26(20-10-11-22(32-2)23(15-20)33-3)27-21-16-25(35-5)24(34-4)14-19(21)12-13-29-27/h6-16,26H,1-5H3,(H,30,31)
InChIKeyBZDULKGWCHBIAF-UHFFFAOYSA-N
XLogP5.10
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide?
The IUPAC name of N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide (CID 5306254) is N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide.
What is the SMILES notation for N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide?
The canonical SMILES for N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide is COc1ccc(C(NC(=O)c2ccc(C)cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide?
The InChIKey is BZDULKGWCHBIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-17-6-8-18(9-7-17)28(31)30-26(20-10-11-22(32-2)23(15-20)33-3)27-21-16-25(35-5)24(34-4)14-19(21)12-13-29-27/h6-16,26H,1-5H3,(H,30,31).
What are the key properties of N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide?
N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide has a molecular weight of 472.54 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylbenzamide is sourced from PubChem (CID 5306254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).