N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide

C26H27N3O2 — CID 71115061

IUPACN-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H27N3O2/c1-16-6-7-20(26(31)28-22-4-2-3-5-22)13-23(16)19-11-10-18-14-24(27-15-21(18)12-19)29-25(30)17-8-9-17/h6-7,10-15,17,22H,2-5,8-9H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyFAVNHLBBUNRLAL-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.23
Rot. Bonds5

About N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide

N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide (PubChem CID 71115061) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide
PubChem CID71115061
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC NameN-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H27N3O2/c1-16-6-7-20(26(31)28-22-4-2-3-5-22)13-23(16)19-11-10-18-14-24(27-15-21(18)12-19)29-25(30)17-8-9-17/h6-7,10-15,17,22H,2-5,8-9H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyFAVNHLBBUNRLAL-UHFFFAOYSA-N
XLogP5.23
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide (CID 71115061) is N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CCCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide?
The InChIKey is FAVNHLBBUNRLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-16-6-7-20(26(31)28-22-4-2-3-5-22)13-23(16)19-11-10-18-14-24(27-15-21(18)12-19)29-25(30)17-8-9-17/h6-7,10-15,17,22H,2-5,8-9H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide?
N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide has a molecular weight of 413.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylbenzamide is sourced from PubChem (CID 71115061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).