N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide

C25H24N2O3 — CID 157073659

IUPACN-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(C(=O)CC2COC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H24N2O3/c1-15-2-3-20(23(28)8-16-13-30-14-16)10-22(15)19-7-6-18-11-24(26-12-21(18)9-19)27-25(29)17-4-5-17/h2-3,6-7,9-12,16-17H,4-5,8,13-14H2,1H3,(H,26,27,29)
InChIKeyACSJBVIBEMHHER-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.78
Rot. Bonds6

About N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 157073659) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID157073659
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC NameN-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(C(=O)CC2COC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H24N2O3/c1-15-2-3-20(23(28)8-16-13-30-14-16)10-22(15)19-7-6-18-11-24(26-12-21(18)9-19)27-25(29)17-4-5-17/h2-3,6-7,9-12,16-17H,4-5,8,13-14H2,1H3,(H,26,27,29)
InChIKeyACSJBVIBEMHHER-UHFFFAOYSA-N
XLogP4.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[2-(1-methylpyrazol-4-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 147440905
N-[7-(2-methyl-5-nitrosophenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 88587707
N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 129170363
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211
(2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide
CID 57411209
N-[7-[5-[N'-(1-hydroxy-2-methylpropan-2-yl)carbamimidoyl]-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 123143625
N-[7-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115120
2-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzoic acid;3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylcyclobutyl)benzamide
CID 67974848
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
N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115252

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 157073659) is N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide is Cc1ccc(C(=O)CC2COC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is ACSJBVIBEMHHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-15-2-3-20(23(28)8-16-13-30-14-16)10-22(15)19-7-6-18-11-24(26-12-21(18)9-19)27-25(29)17-4-5-17/h2-3,6-7,9-12,16-17H,4-5,8,13-14H2,1H3,(H,26,27,29).
What are the key properties of N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 400.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 157073659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).