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

C26H27N3O3 — CID 71115015

IUPACN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H27N3O3/c1-16-2-7-22(28-25(30)18-8-10-32-11-9-18)14-23(16)20-6-5-19-13-24(27-15-21(19)12-20)29-26(31)17-3-4-17/h2,5-7,12-15,17-18H,3-4,8-11H2,1H3,(H,28,30)(H,27,29,31)
InChIKeyNDEMINNZPGRSCE-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.92
Rot. Bonds5

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

N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide (PubChem CID 71115015) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide
PubChem CID71115015
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC NameN-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H27N3O3/c1-16-2-7-22(28-25(30)18-8-10-32-11-9-18)14-23(16)20-6-5-19-13-24(27-15-21(19)12-20)29-26(31)17-3-4-17/h2,5-7,12-15,17-18H,3-4,8-11H2,1H3,(H,28,30)(H,27,29,31)
InChIKeyNDEMINNZPGRSCE-UHFFFAOYSA-N
XLogP4.92
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide?
The IUPAC name of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide (CID 71115015) is N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide is Cc1ccc(NC(=O)C2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide?
The InChIKey is NDEMINNZPGRSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-16-2-7-22(28-25(30)18-8-10-32-11-9-18)14-23(16)20-6-5-19-13-24(27-15-21(19)12-20)29-26(31)17-3-4-17/h2,5-7,12-15,17-18H,3-4,8-11H2,1H3,(H,28,30)(H,27,29,31).
What are the key properties of N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide?
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 71115015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).