N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide

C17H17N3O2 — CID 86913761

IUPACN-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESN#CC1(NC(=O)c2cc3ccccc3c(=O)[nH]2)CCCCC1
InChIInChI=1S/C17H17N3O2/c18-11-17(8-4-1-5-9-17)20-16(22)14-10-12-6-2-3-7-13(12)15(21)19-14/h2-3,6-7,10H,1,4-5,8-9H2,(H,19,21)(H,20,22)
InChIKeyARHFUMUJRIMAOI-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.48
Rot. Bonds2

About N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide

N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 86913761) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID86913761
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC NameN-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESN#CC1(NC(=O)c2cc3ccccc3c(=O)[nH]2)CCCCC1
InChIInChI=1S/C17H17N3O2/c18-11-17(8-4-1-5-9-17)20-16(22)14-10-12-6-2-3-7-13(12)15(21)19-14/h2-3,6-7,10H,1,4-5,8-9H2,(H,19,21)(H,20,22)
InChIKeyARHFUMUJRIMAOI-UHFFFAOYSA-N
XLogP2.48
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 86913761) is N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide is N#CC1(NC(=O)c2cc3ccccc3c(=O)[nH]2)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is ARHFUMUJRIMAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c18-11-17(8-4-1-5-9-17)20-16(22)14-10-12-6-2-3-7-13(12)15(21)19-14/h2-3,6-7,10H,1,4-5,8-9H2,(H,19,21)(H,20,22).
What are the key properties of N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 86913761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).