(2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide

C25H25N3O3 — CID 57411209

IUPAC(2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H25N3O3/c1-15-4-9-20(27-25(30)22-3-2-10-31-22)13-21(15)18-8-7-17-12-23(26-14-19(17)11-18)28-24(29)16-5-6-16/h4,7-9,11-14,16,22H,2-3,5-6,10H2,1H3,(H,27,30)(H,26,28,29)/t22-/m1/s1
InChIKeyYOKTVDSUNBHKOQ-JOCHJYFZSA-N
MW415.49 g/mol
LogP4.68
Rot. Bonds5

About (2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide

(2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide (PubChem CID 57411209) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide
PubChem CID57411209
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H25N3O3/c1-15-4-9-20(27-25(30)22-3-2-10-31-22)13-21(15)18-8-7-17-12-23(26-14-19(17)11-18)28-24(29)16-5-6-16/h4,7-9,11-14,16,22H,2-3,5-6,10H2,1H3,(H,27,30)(H,26,28,29)/t22-/m1/s1
InChIKeyYOKTVDSUNBHKOQ-JOCHJYFZSA-N
XLogP4.68
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]cyclobutanecarboxamide
CID 57411211
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide
CID 67975023
N-[7-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115120
N-[7-(2-methyl-5-nitrosophenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 88587707
N-[7-[2-methyl-5-[2-(oxetan-3-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 157073659
N-[7-[2-methyl-5-[2-(1-methylpyrazol-4-yl)acetyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 147440905
N-[7-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115127
N-[3-[3-[amino(cyclopropanecarbonyl)amino]isoquinolin-7-yl]-4-methylphenyl]-4-methylmorpholine-2-carboxamide
CID 129169937
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
N-[7-(6-formyl-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 86674946
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 (2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide?
The IUPAC name of (2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide (CID 57411209) is (2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide?
The canonical SMILES for (2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of (2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide?
The InChIKey is YOKTVDSUNBHKOQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-15-4-9-20(27-25(30)22-3-2-10-31-22)13-21(15)18-8-7-17-12-23(26-14-19(17)11-18)28-24(29)16-5-6-16/h4,7-9,11-14,16,22H,2-3,5-6,10H2,1H3,(H,27,30)(H,26,28,29)/t22-/m1/s1.
What are the key properties of (2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide?
(2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxolane-2-carboxamide is sourced from PubChem (CID 57411209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).