(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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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).