N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide

C28H23ClN4O2 — CID 166537943

IUPACN-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide
SMILESCOc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)c2ccc(-c3cnc[nH]3)cc2)c1
InChIInChI=1S/C28H23ClN4O2/c1-35-25-11-19(10-23(29)13-25)17-33(24-8-6-20(7-9-24)27-16-31-18-32-27)28(34)12-22-15-30-14-21-4-2-3-5-26(21)22/h2-11,13-16,18H,12,17H2,1H3,(H,31,32)
InChIKeyQCJRKXOBUHOOMG-UHFFFAOYSA-N
MW482.97 g/mol
LogP6.06
Rot. Bonds7

About N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide

N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide (PubChem CID 166537943) has the molecular formula C28H23ClN4O2 and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide
PubChem CID166537943
Molecular FormulaC28H23ClN4O2
Molecular Weight482.97 g/mol
Exact Mass482.15
IUPAC NameN-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide
SMILESCOc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)c2ccc(-c3cnc[nH]3)cc2)c1
InChIInChI=1S/C28H23ClN4O2/c1-35-25-11-19(10-23(29)13-25)17-33(24-8-6-20(7-9-24)27-16-31-18-32-27)28(34)12-22-15-30-14-21-4-2-3-5-26(21)22/h2-11,13-16,18H,12,17H2,1H3,(H,31,32)
InChIKeyQCJRKXOBUHOOMG-UHFFFAOYSA-N
XLogP6.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide?
The IUPAC name of N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide (CID 166537943) is N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide.
What is the SMILES notation for N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide?
The canonical SMILES for N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide is COc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)c2ccc(-c3cnc[nH]3)cc2)c1.
What is the InChIKey of N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide?
The InChIKey is QCJRKXOBUHOOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O2/c1-35-25-11-19(10-23(29)13-25)17-33(24-8-6-20(7-9-24)27-16-31-18-32-27)28(34)12-22-15-30-14-21-4-2-3-5-26(21)22/h2-11,13-16,18H,12,17H2,1H3,(H,31,32).
What are the key properties of N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide?
N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide has a molecular weight of 482.97 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide is sourced from PubChem (CID 166537943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).