N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide

C22H22N4O2 — CID 88587536

IUPACN-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1cc(C(C)(C)N=O)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C22H22N4O2/c1-13-8-19(22(2,3)26-28)23-12-18(13)16-7-6-15-10-20(24-11-17(15)9-16)25-21(27)14-4-5-14/h6-12,14H,4-5H2,1-3H3,(H,24,25,27)
InChIKeyFIMDFTMISNFSOK-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.96
Rot. Bonds5

About N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 88587536) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID88587536
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1cc(C(C)(C)N=O)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C22H22N4O2/c1-13-8-19(22(2,3)26-28)23-12-18(13)16-7-6-15-10-20(24-11-17(15)9-16)25-21(27)14-4-5-14/h6-12,14H,4-5H2,1-3H3,(H,24,25,27)
InChIKeyFIMDFTMISNFSOK-UHFFFAOYSA-N
XLogP4.96
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[7-(6-formyl-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 86674946
N-[7-(2-methyl-5-nitrosophenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 88587707
N-[7-[6-(2-aminopropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 123980891
N-[7-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115120
N-[7-[6-(3-hydroxypropyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 67974995
N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115252
N-[7-(4-fluoro-5-hydroxy-2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 67974850
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211
methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate
CID 67974657
N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 123143625
N-[7-[4-(nitrosomethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 88587711
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide
CID 67975023

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 88587536) is N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide is Cc1cc(C(C)(C)N=O)ncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is FIMDFTMISNFSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-13-8-19(22(2,3)26-28)23-12-18(13)16-7-6-15-10-20(24-11-17(15)9-16)25-21(27)14-4-5-14/h6-12,14H,4-5H2,1-3H3,(H,24,25,27).
What are the key properties of N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 374.44 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 88587536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).