1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide

C26H30N4O2 — CID 57108186

IUPAC1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide
SMILESNC(=O)C(CC(NC(=O)c1ccc2ccnc(N)c2c1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C26H30N4O2/c27-24-21-15-20(12-11-18(21)13-14-29-24)26(32)30-23(19-9-5-2-6-10-19)16-22(25(28)31)17-7-3-1-4-8-17/h2,5-6,9-15,17,22-23H,1,3-4,7-8,16H2,(H2,27,29)(H2,28,31)(H,30,32)
InChIKeySMZRAERPGCYSML-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.36
Rot. Bonds7

About 1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide

1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide (PubChem CID 57108186) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide
PubChem CID57108186
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide
SMILESNC(=O)C(CC(NC(=O)c1ccc2ccnc(N)c2c1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C26H30N4O2/c27-24-21-15-20(12-11-18(21)13-14-29-24)26(32)30-23(19-9-5-2-6-10-19)16-22(25(28)31)17-7-3-1-4-8-17/h2,5-6,9-15,17,22-23H,1,3-4,7-8,16H2,(H2,27,29)(H2,28,31)(H,30,32)
InChIKeySMZRAERPGCYSML-UHFFFAOYSA-N
XLogP4.36
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide with MolForge

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Related Compounds

N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide
CID 24797674
N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]benzamide
CID 24797842
N-[(1R)-3-(cycloheptylamino)-3-oxo-1-phenylpropyl]benzamide
CID 2547647
N-[(1S)-2-(cyclohexylamino)-2-hydroxy-1-phenylethyl]quinazoline-7-carboxamide
CID 140575312
N-(6-amino-5-cyclohexyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl)-5,6-dichloropyridine-3-carboxamide
CID 22452505
7-[(3-methyl-1-phenylbutyl)carbamoyl]naphthalene-1-carboxylic acid
CID 23017167
4-[(2-cyclobutyloxypyridine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 120518914
3-amino-4-methyl-N-(1-phenylpropyl)benzamide
CID 62304004
2-(aminomethyl)-N-[(1R)-2-hydroxy-1-phenylethyl]pyridine-4-carboxamide
CID 104860738
(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-2-(cyclohexylamino)-4-phenylbutanamide
CID 167674352
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
3-(cyclohexylamino)-3-phenylpropanoic acid
CID 82931876

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide?
The IUPAC name of 1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide (CID 57108186) is 1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide?
The canonical SMILES for 1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide is NC(=O)C(CC(NC(=O)c1ccc2ccnc(N)c2c1)c1ccccc1)C1CCCCC1.
What is the InChIKey of 1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide?
The InChIKey is SMZRAERPGCYSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c27-24-21-15-20(12-11-18(21)13-14-29-24)26(32)30-23(19-9-5-2-6-10-19)16-22(25(28)31)17-7-3-1-4-8-17/h2,5-6,9-15,17,22-23H,1,3-4,7-8,16H2,(H2,27,29)(H2,28,31)(H,30,32).
What are the key properties of 1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide?
1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(4-amino-3-cyclohexyl-4-oxo-1-phenylbutyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 57108186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).