3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide

C26H27N3O3 — CID 71115166

IUPAC3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CO)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H27N3O3/c1-16-3-4-20(25(32)29-26(15-30)9-2-10-26)12-22(16)19-8-7-18-13-23(27-14-21(18)11-19)28-24(31)17-5-6-17/h3-4,7-8,11-14,17,30H,2,5-6,9-10,15H2,1H3,(H,29,32)(H,27,28,31)
InChIKeyZFBHFWMDUSQOHM-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.20
Rot. Bonds6

About 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide

3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide (PubChem CID 71115166) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide
PubChem CID71115166
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CO)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H27N3O3/c1-16-3-4-20(25(32)29-26(15-30)9-2-10-26)12-22(16)19-8-7-18-13-23(27-14-21(18)11-19)28-24(31)17-5-6-17/h3-4,7-8,11-14,17,30H,2,5-6,9-10,15H2,1H3,(H,29,32)(H,27,28,31)
InChIKeyZFBHFWMDUSQOHM-UHFFFAOYSA-N
XLogP4.20
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide?
The IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide (CID 71115166) is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide.
What is the SMILES notation for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide?
The canonical SMILES for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide is Cc1ccc(C(=O)NC2(CO)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide?
The InChIKey is ZFBHFWMDUSQOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-16-3-4-20(25(32)29-26(15-30)9-2-10-26)12-22(16)19-8-7-18-13-23(27-14-21(18)11-19)28-24(31)17-5-6-17/h3-4,7-8,11-14,17,30H,2,5-6,9-10,15H2,1H3,(H,29,32)(H,27,28,31).
What are the key properties of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide?
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide has a molecular weight of 429.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-[1-(hydroxymethyl)cyclobutyl]-4-methylbenzamide is sourced from PubChem (CID 71115166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).