6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine

C31H31N5 — CID 24788667

IUPAC6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine
SMILESCc1ccc(Nc2nccc3cc(N4CCCCCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C31H31N5/c1-22-11-12-25(20-28(22)31-33-21-29(35-31)23-9-5-4-6-10-23)34-30-27-14-13-26(19-24(27)15-16-32-30)36-17-7-2-3-8-18-36/h4-6,9-16,19-21H,2-3,7-8,17-18H2,1H3,(H,32,34)(H,33,35)
InChIKeyIJKOJZJXQZRXFQ-UHFFFAOYSA-N
MW473.62 g/mol
LogP7.72
Rot. Bonds5

About 6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine

6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine (PubChem CID 24788667) has the molecular formula C31H31N5 and a molecular weight of 473.62 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine
PubChem CID24788667
Molecular FormulaC31H31N5
Molecular Weight473.62 g/mol
Exact Mass473.26
IUPAC Name6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine
SMILESCc1ccc(Nc2nccc3cc(N4CCCCCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C31H31N5/c1-22-11-12-25(20-28(22)31-33-21-29(35-31)23-9-5-4-6-10-23)34-30-27-14-13-26(19-24(27)15-16-32-30)36-17-7-2-3-8-18-36/h4-6,9-16,19-21H,2-3,7-8,17-18H2,1H3,(H,32,34)(H,33,35)
InChIKeyIJKOJZJXQZRXFQ-UHFFFAOYSA-N
XLogP7.72
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine
CID 24788599
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-(2-methylmorpholin-4-yl)isoquinolin-1-amine
CID 67098957
N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine
CID 71131344
N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-4-morpholin-4-ylbenzamide
CID 24788668
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-1H-benzimidazol-4-amine
CID 24788408
N-(4-methylphenyl)-2-phenyl-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 144764894
1-piperidin-1-yl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine
CID 134191681
N-phenyl-6-piperidin-1-yl-1,2-dihydroindeno[1,2-c]pyrazol-3-amine
CID 90725831
4-chloro-N-nonyl-3-(5-phenyl-1H-imidazol-2-yl)aniline
CID 162063457
1-anilinoisoquinoline-6-carboxylic acid
CID 82571407
3-[5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoro-1-(4-methyl-1,2-dihydroazet-3-yl)propan-1-one
CID 146978694
2,6-dimethyl-N-(4-piperidin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430903

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine?
The IUPAC name of 6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine (CID 24788667) is 6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine is Cc1ccc(Nc2nccc3cc(N4CCCCCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine?
The InChIKey is IJKOJZJXQZRXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5/c1-22-11-12-25(20-28(22)31-33-21-29(35-31)23-9-5-4-6-10-23)34-30-27-14-13-26(19-24(27)15-16-32-30)36-17-7-2-3-8-18-36/h4-6,9-16,19-21H,2-3,7-8,17-18H2,1H3,(H,32,34)(H,33,35).
What are the key properties of 6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine?
6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine has a molecular weight of 473.62 g/mol, XLogP of 7.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 24788667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).