1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide

C28H25N5O2 — CID 118090793

IUPAC1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C28H25N5O2/c1-17-10-11-18(26(34)32-20-7-4-6-19(15-20)28(2,3)16-29)14-24(17)33-27(35)23-9-5-8-22-21(23)12-13-31-25(22)30/h4-15H,1-3H3,(H2,30,31)(H,32,34)(H,33,35)
InChIKeyWRXUZDBIWSRNAH-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.43
Rot. Bonds5

About 1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide

1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide (PubChem CID 118090793) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide.

Molecular Properties

Compound Name1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
PubChem CID118090793
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C28H25N5O2/c1-17-10-11-18(26(34)32-20-7-4-6-19(15-20)28(2,3)16-29)14-24(17)33-27(35)23-9-5-8-22-21(23)12-13-31-25(22)30/h4-15H,1-3H3,(H2,30,31)(H,32,34)(H,33,35)
InChIKeyWRXUZDBIWSRNAH-UHFFFAOYSA-N
XLogP5.43
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide
CID 135218375
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide
CID 118090798
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide
CID 138690897
N-[3-(8-amino-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 69226615
4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 24812016
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 167803256
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide
CID 87763451
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155137949
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 130182536
3-[(5-bromonaphthalene-1-carbonyl)amino]-4-methylbenzoic acid
CID 28668607

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
The IUPAC name of 1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide (CID 118090793) is 1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide.
What is the SMILES notation for 1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
The canonical SMILES for 1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide is Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cccc2c(N)nccc12.
What is the InChIKey of 1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
The InChIKey is WRXUZDBIWSRNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-17-10-11-18(26(34)32-20-7-4-6-19(15-20)28(2,3)16-29)14-24(17)33-27(35)23-9-5-8-22-21(23)12-13-31-25(22)30/h4-15H,1-3H3,(H2,30,31)(H,32,34)(H,33,35).
What are the key properties of 1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide?
1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide is sourced from PubChem (CID 118090793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).