N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide

C21H18N4O — CID 170677591

IUPACN-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2ccc(C#N)cc2)c2cc(NC(=O)C3CC3)ccc12
InChIInChI=1S/C21H18N4O/c1-23-20-17-9-8-16(25-21(26)15-6-7-15)10-18(17)19(12-24-20)14-4-2-13(11-22)3-5-14/h2-5,8-10,12,15H,6-7H2,1H3,(H,23,24)(H,25,26)
InChIKeyOOWYQIYVGXNYSD-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.16
Rot. Bonds4

About N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide

N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide (PubChem CID 170677591) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide
PubChem CID170677591
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC NameN-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide
SMILESCNc1ncc(-c2ccc(C#N)cc2)c2cc(NC(=O)C3CC3)ccc12
InChIInChI=1S/C21H18N4O/c1-23-20-17-9-8-16(25-21(26)15-6-7-15)10-18(17)19(12-24-20)14-4-2-13(11-22)3-5-14/h2-5,8-10,12,15H,6-7H2,1H3,(H,23,24)(H,25,26)
InChIKeyOOWYQIYVGXNYSD-UHFFFAOYSA-N
XLogP4.16
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(4-cyanophenyl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150457
N-[4-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560771
N-[8-(methylamino)-5-[4-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170627372
N-(4-cyanophenyl)-2-methylpiperidine-4-carboxamide
CID 106738623
N-[5-methyl-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170626822
N-[4-cyano-7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 67975076
N-[4-(4-cyanophenyl)phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20630288
1-N-(4-cyanophenyl)-4-N-(2-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150405
N-(4-cyanophenyl)-4-(4-ethylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147578
N-[8-(methylamino)-5-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170626917
1-N-butyl-4-N-(4-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109145210
N-(4-cyanophenyl)-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109150120

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide (CID 170677591) is N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide is CNc1ncc(-c2ccc(C#N)cc2)c2cc(NC(=O)C3CC3)ccc12.
What is the InChIKey of N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide?
The InChIKey is OOWYQIYVGXNYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-23-20-17-9-8-16(25-21(26)15-6-7-15)10-18(17)19(12-24-20)14-4-2-13(11-22)3-5-14/h2-5,8-10,12,15H,6-7H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide?
N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide has a molecular weight of 342.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenyl)-1-(methylamino)isoquinolin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170677591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).