N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide

C20H27N3O — CID 72736198

IUPACN-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(CCN2CCc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C20H27N3O/c1-15(24)22-20-6-3-16(4-7-20)8-10-23-11-9-18-5-2-17(13-21)12-19(18)14-23/h2,5,12,16,20H,3-4,6-11,14H2,1H3,(H,22,24)
InChIKeyMDNAENMGHFQWFO-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.00
Rot. Bonds4

About N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide

N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide (PubChem CID 72736198) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide
PubChem CID72736198
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC NameN-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(CCN2CCc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C20H27N3O/c1-15(24)22-20-6-3-16(4-7-20)8-10-23-11-9-18-5-2-17(13-21)12-19(18)14-23/h2,5,12,16,20H,3-4,6-11,14H2,1H3,(H,22,24)
InChIKeyMDNAENMGHFQWFO-UHFFFAOYSA-N
XLogP3.00
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide (CID 72736198) is N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide is CC(=O)NC1CCC(CCN2CCc3ccc(C#N)cc3C2)CC1.
What is the InChIKey of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide?
The InChIKey is MDNAENMGHFQWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15(24)22-20-6-3-16(4-7-20)8-10-23-11-9-18-5-2-17(13-21)12-19(18)14-23/h2,5,12,16,20H,3-4,6-11,14H2,1H3,(H,22,24).
What are the key properties of N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide?
N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide has a molecular weight of 325.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 72736198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).