N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide

C25H25N3O2 — CID 57411211

IUPACN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
SMILESCc1ccc(NC(=O)C2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H25N3O2/c1-15-5-10-21(27-24(29)16-3-2-4-16)13-22(15)19-9-8-18-12-23(26-14-20(18)11-19)28-25(30)17-6-7-17/h5,8-14,16-17H,2-4,6-7H2,1H3,(H,27,29)(H,26,28,30)
InChIKeyCOBCLXOADZOQNH-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.30
Rot. Bonds5

About N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide

N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide (PubChem CID 57411211) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
PubChem CID57411211
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
SMILESCc1ccc(NC(=O)C2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H25N3O2/c1-15-5-10-21(27-24(29)16-3-2-4-16)13-22(15)19-9-8-18-12-23(26-14-20(18)11-19)28-25(30)17-6-7-17/h5,8-14,16-17H,2-4,6-7H2,1H3,(H,27,29)(H,26,28,30)
InChIKeyCOBCLXOADZOQNH-UHFFFAOYSA-N
XLogP5.30
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide
CID 57411209
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-[4-methyl-3-[2-(propan-2-ylamino)quinazolin-6-yl]phenyl]cyclobutanecarboxamide
CID 67061464
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
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide
CID 67975023
N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115252
N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 157073659
[7-(5-chloro-2-methylphenyl)isoquinolin-3-yl]carbamic acid;cyclopropane
CID 129159009
methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate
CID 67974657
N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine
CID 129169928

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide (CID 57411211) is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide is Cc1ccc(NC(=O)C2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide?
The InChIKey is COBCLXOADZOQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-15-5-10-21(27-24(29)16-3-2-4-16)13-22(15)19-9-8-18-12-23(26-14-20(18)11-19)28-25(30)17-6-7-17/h5,8-14,16-17H,2-4,6-7H2,1H3,(H,27,29)(H,26,28,30).
What are the key properties of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide?
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide has a molecular weight of 399.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide is sourced from PubChem (CID 57411211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).