2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide

C47H45N5O5 — CID 67974848

IUPAC2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide
SMILESCc1ccc(C(=O)NC2(C)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.Cc1ccc(C(=O)O)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIInChI=1S/C26H27N3O2.C21H18N2O3/c1-16-4-5-20(25(31)29-26(2)10-3-11-26)13-22(16)19-9-8-18-14-23(27-15-21(18)12-19)28-24(30)17-6-7-17;1-12-2-7-17(21(25)26)18(8-12)15-6-5-14-10-19(22-11-16(14)9-15)23-20(24)13-3-4-13/h4-5,8-9,12-15,17H,3,6-7,10-11H2,1-2H3,(H,29,31)(H,27,28,30);2,5-11,13H,3-4H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyREYUMKBHDSAOJN-UHFFFAOYSA-N
MW759.91 g/mol
LogP9.49
Rot. Bonds9

About 2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide

2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide (PubChem CID 67974848) has the molecular formula C47H45N5O5 and a molecular weight of 759.91 g/mol. Its IUPAC name is 2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide.

Molecular Properties

Compound Name2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide
PubChem CID67974848
Molecular FormulaC47H45N5O5
Molecular Weight759.91 g/mol
Exact Mass759.34
IUPAC Name2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide
SMILESCc1ccc(C(=O)NC2(C)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.Cc1ccc(C(=O)O)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIInChI=1S/C26H27N3O2.C21H18N2O3/c1-16-4-5-20(25(31)29-26(2)10-3-11-26)13-22(16)19-9-8-18-14-23(27-15-21(18)12-19)28-24(30)17-6-7-17;1-12-2-7-17(21(25)26)18(8-12)15-6-5-14-10-19(22-11-16(14)9-15)23-20(24)13-3-4-13/h4-5,8-9,12-15,17H,3,6-7,10-11H2,1-2H3,(H,29,31)(H,27,28,30);2,5-11,13H,3-4H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyREYUMKBHDSAOJN-UHFFFAOYSA-N
XLogP9.49
TPSA150.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.91
LogP ≤ 59.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide with MolForge

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Related Compounds

3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide
CID 67975023
N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 129170363
N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine
CID 129169928
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211
N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 157073659
N-[7-(2-methyl-5-nitrosophenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 88587707
N-[7-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115120
N-[7-(6-formyl-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 86674946
N-[7-(4-fluoro-5-hydroxy-2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 67974850
(2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide
CID 57411209
N-[7-[2-methyl-5-[2-(1-methylpyrazol-4-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 147440905
N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 123143625

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide?
The IUPAC name of 2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide (CID 67974848) is 2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide.
What is the SMILES notation for 2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide?
The canonical SMILES for 2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide is Cc1ccc(C(=O)NC2(C)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.Cc1ccc(C(=O)O)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1.
What is the InChIKey of 2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide?
The InChIKey is REYUMKBHDSAOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2.C21H18N2O3/c1-16-4-5-20(25(31)29-26(2)10-3-11-26)13-22(16)19-9-8-18-14-23(27-15-21(18)12-19)28-24(30)17-6-7-17;1-12-2-7-17(21(25)26)18(8-12)15-6-5-14-10-19(22-11-16(14)9-15)23-20(24)13-3-4-13/h4-5,8-9,12-15,17H,3,6-7,10-11H2,1-2H3,(H,29,31)(H,27,28,30);2,5-11,13H,3-4H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide?
2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide has a molecular weight of 759.91 g/mol, XLogP of 9.49, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide is sourced from PubChem (CID 67974848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).