N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H25N5O2 — CID 71271756

IUPACN-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2cccc(C#N)c2)C1c1cnn(C)c1
InChIInChI=1S/C25H25N5O2/c1-16(2)14-30-23(18-13-27-29(3)15-18)22(20-9-4-5-10-21(20)25(30)32)24(31)28-19-8-6-7-17(11-19)12-26/h4-11,13,15-16,22-23H,14H2,1-3H3,(H,28,31)
InChIKeyLQICCRRRLHPGDM-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.87
Rot. Bonds5

About N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 71271756) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID71271756
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC NameN-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2cccc(C#N)c2)C1c1cnn(C)c1
InChIInChI=1S/C25H25N5O2/c1-16(2)14-30-23(18-13-27-29(3)15-18)22(20-9-4-5-10-21(20)25(30)32)24(31)28-19-8-6-7-17(11-19)12-26/h4-11,13,15-16,22-23H,14H2,1-3H3,(H,28,31)
InChIKeyLQICCRRRLHPGDM-UHFFFAOYSA-N
XLogP3.87
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 122488842
N-(3-cyanophenyl)-6-fluoro-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71271578
(3R,4R)-N-(3-cyanophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 122488832
N-(3-cyano-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71529742
N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 71272324
(3S,4S)-N-(3-chloro-5-cyanophenyl)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 90348155
(3R,4R)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-pyrimidin-5-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 71276314
(3S,4S)-2-(2-methylpropyl)-1-oxo-3-pyridin-3-yl-N-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 71276343
N-(3-chloro-5-cyanophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 123156875
(3R,4S)-N-(3-chloro-5-cyanophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 123506132
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92686566

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 71271756) is N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2cccc(C#N)c2)C1c1cnn(C)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is LQICCRRRLHPGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-16(2)14-30-23(18-13-27-29(3)15-18)22(20-9-4-5-10-21(20)25(30)32)24(31)28-19-8-6-7-17(11-19)12-26/h4-11,13,15-16,22-23H,14H2,1-3H3,(H,28,31).
What are the key properties of N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 71271756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).