N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide

C31H34N4O — CID 22570213

IUPACN-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide
SMILESCc1cc(-c2cccc(C(=O)NC3(CCN4CCc5cc(C#N)ccc5C4)CCCCC3)c2)ccn1
InChIInChI=1S/C31H34N4O/c1-23-18-26(10-15-33-23)25-6-5-7-28(20-25)30(36)34-31(12-3-2-4-13-31)14-17-35-16-11-27-19-24(21-32)8-9-29(27)22-35/h5-10,15,18-20H,2-4,11-14,16-17,22H2,1H3,(H,34,36)
InChIKeyVUNNAYVFCCLXRY-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.81
Rot. Bonds6

About N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide

N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide (PubChem CID 22570213) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide
PubChem CID22570213
Molecular FormulaC31H34N4O
Molecular Weight478.64 g/mol
Exact Mass478.27
IUPAC NameN-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide
SMILESCc1cc(-c2cccc(C(=O)NC3(CCN4CCc5cc(C#N)ccc5C4)CCCCC3)c2)ccn1
InChIInChI=1S/C31H34N4O/c1-23-18-26(10-15-33-23)25-6-5-7-28(20-25)30(36)34-31(12-3-2-4-13-31)14-17-35-16-11-27-19-24(21-32)8-9-29(27)22-35/h5-10,15,18-20H,2-4,11-14,16-17,22H2,1H3,(H,34,36)
InChIKeyVUNNAYVFCCLXRY-UHFFFAOYSA-N
XLogP5.81
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide with MolForge

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Related Compounds

N-[1-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 69095726
N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]isoquinoline-1-carboxamide
CID 174407133
N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-4-carboxamide
CID 174407134
N-[1-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-5-fluoro-1H-indole-2-carboxamide
CID 174407394
2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 22570212
2-[2-[1-[4-(4-acetylphenyl)benzoyl]-2-aminocyclohexyl]ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 174421226
3-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-cyanophenyl)benzamide;hydrochloride
CID 90241749
2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide
CID 68886474
4-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-2-methylsulfonyl-1H-indole-3-carboxamide
CID 174423366
N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide
CID 18797048
3-(3-methyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-[2-[7-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide
CID 69015132
N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide
CID 5311096

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide?
The IUPAC name of N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide (CID 22570213) is N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide.
What is the SMILES notation for N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide?
The canonical SMILES for N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide is Cc1cc(-c2cccc(C(=O)NC3(CCN4CCc5cc(C#N)ccc5C4)CCCCC3)c2)ccn1.
What is the InChIKey of N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide?
The InChIKey is VUNNAYVFCCLXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O/c1-23-18-26(10-15-33-23)25-6-5-7-28(20-25)30(36)34-31(12-3-2-4-13-31)14-17-35-16-11-27-19-24(21-32)8-9-29(27)22-35/h5-10,15,18-20H,2-4,11-14,16-17,22H2,1H3,(H,34,36).
What are the key properties of N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide?
N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide has a molecular weight of 478.64 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-3-(2-methyl-4-pyridinyl)benzamide is sourced from PubChem (CID 22570213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).