N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide

C31H35N3O — CID 129170363

IUPACN-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESC=C(NC1(C(=C)CCC)CCC1)c1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIInChI=1S/C31H35N3O/c1-5-7-21(3)31(14-6-15-31)34-22(4)24-9-8-20(2)28(17-24)26-13-12-25-18-29(32-19-27(25)16-26)33-30(35)23-10-11-23/h8-9,12-13,16-19,23,34H,3-7,10-11,14-15H2,1-2H3,(H,32,33,35)
InChIKeyWDYJCRPNIIGZDR-UHFFFAOYSA-N
MW465.64 g/mol
LogP7.40
Rot. Bonds9

About N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 129170363) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID129170363
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC NameN-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESC=C(NC1(C(=C)CCC)CCC1)c1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIInChI=1S/C31H35N3O/c1-5-7-21(3)31(14-6-15-31)34-22(4)24-9-8-20(2)28(17-24)26-13-12-25-18-29(32-19-27(25)16-26)33-30(35)23-10-11-23/h8-9,12-13,16-19,23,34H,3-7,10-11,14-15H2,1-2H3,(H,32,33,35)
InChIKeyWDYJCRPNIIGZDR-UHFFFAOYSA-N
XLogP7.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 157073659
2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide
CID 67974848
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211
N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 123143625
N-[7-(2-methyl-5-nitrosophenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 88587707
N-(1-cyclopropylethenyl)-7-(2,5-dimethylphenyl)isoquinolin-3-amine
CID 129169928
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide
CID 67975023
N-[7-(6-formyl-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 86674946
N-[7-[2-methyl-5-[2-(1-methylpyrazol-4-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 147440905
N-[7-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115120
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

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 129170363) is N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide is C=C(NC1(C(=C)CCC)CCC1)c1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1.
What is the InChIKey of N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is WDYJCRPNIIGZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O/c1-5-7-21(3)31(14-6-15-31)34-22(4)24-9-8-20(2)28(17-24)26-13-12-25-18-29(32-19-27(25)16-26)33-30(35)23-10-11-23/h8-9,12-13,16-19,23,34H,3-7,10-11,14-15H2,1-2H3,(H,32,33,35).
What are the key properties of N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 465.64 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129170363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).