N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide

C28H28N4O2 — CID 53102427

IUPACN-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccccc5)CC4)c3c2)c1
InChIInChI=1S/C28H28N4O2/c1-34-25-9-5-6-21(18-25)20-30-28(33)23-11-10-22-12-13-29-27(26(22)19-23)32-16-14-31(15-17-32)24-7-3-2-4-8-24/h2-13,18-19H,14-17,20H2,1H3,(H,30,33)
InChIKeyDWMMXYXTDGGJFP-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.50
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide

N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide (PubChem CID 53102427) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
PubChem CID53102427
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC NameN-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccccc5)CC4)c3c2)c1
InChIInChI=1S/C28H28N4O2/c1-34-25-9-5-6-21(18-25)20-30-28(33)23-11-10-22-12-13-29-27(26(22)19-23)32-16-14-31(15-17-32)24-7-3-2-4-8-24/h2-13,18-19H,14-17,20H2,1H3,(H,30,33)
InChIKeyDWMMXYXTDGGJFP-UHFFFAOYSA-N
XLogP4.50
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102444
N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102372
N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102370
4-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730110
N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 95082723
N-(3,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53010007
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
N-benzyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 25354438
azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone
CID 53102246
1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide
CID 53102297
N-(3-fluoro-4-methylphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102270
[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]-morpholin-4-ylmethanone
CID 53010018

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide (CID 53102427) is N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide is COc1cccc(CNC(=O)c2ccc3ccnc(N4CCN(c5ccccc5)CC4)c3c2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
The InChIKey is DWMMXYXTDGGJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-34-25-9-5-6-21(18-25)20-30-28(33)23-11-10-22-12-13-29-27(26(22)19-23)32-16-14-31(15-17-32)24-7-3-2-4-8-24/h2-13,18-19H,14-17,20H2,1H3,(H,30,33).
What are the key properties of N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide?
N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide is sourced from PubChem (CID 53102427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).