N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide

C27H31N3O2 — CID 155370547

IUPACN-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide
SMILESCCCC(CC)CNC(=O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C27H31N3O2/c1-3-5-18(4-2)16-29-26(31)20-8-6-19(7-9-20)24-15-25(24)27(32)30-23-11-10-22-17-28-13-12-21(22)14-23/h6-14,17-18,24-25H,3-5,15-16H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIPBDUKCSVWBWNC-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.53
Rot. Bonds9

About N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide

N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide (PubChem CID 155370547) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide.

Molecular Properties

Compound NameN-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide
PubChem CID155370547
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC NameN-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide
SMILESCCCC(CC)CNC(=O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C27H31N3O2/c1-3-5-18(4-2)16-29-26(31)20-8-6-19(7-9-20)24-15-25(24)27(32)30-23-11-10-22-17-28-13-12-21(22)14-23/h6-14,17-18,24-25H,3-5,15-16H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIPBDUKCSVWBWNC-UHFFFAOYSA-N
XLogP5.53
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 142446879
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 159412877
N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 135199989
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 135374939
butyl 3-fluoro-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
CID 135349551
[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl] morpholine-4-carboxylate
CID 142446837

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide?
The IUPAC name of N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide (CID 155370547) is N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide.
What is the SMILES notation for N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide?
The canonical SMILES for N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide is CCCC(CC)CNC(=O)c1ccc(C2CC2C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide?
The InChIKey is IPBDUKCSVWBWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-3-5-18(4-2)16-29-26(31)20-8-6-19(7-9-20)24-15-25(24)27(32)30-23-11-10-22-17-28-13-12-21(22)14-23/h6-14,17-18,24-25H,3-5,15-16H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide?
N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide has a molecular weight of 429.56 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide is sourced from PubChem (CID 155370547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).