N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide

C29H32N4O — CID 46782308

IUPACN-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide
SMILESCN(C(=O)c1ccnc2ccccc12)C1CCC(CCN2CCc3cc(C#N)ccc3C2)CC1
InChIInChI=1S/C29H32N4O/c1-32(29(34)27-12-15-31-28-5-3-2-4-26(27)28)25-10-7-21(8-11-25)13-16-33-17-14-23-18-22(19-30)6-9-24(23)20-33/h2-6,9,12,15,18,21,25H,7-8,10-11,13-14,16-17,20H2,1H3
InChIKeyFNDGBSHQRNWYHO-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.19
Rot. Bonds5

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

N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide (PubChem CID 46782308) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide
PubChem CID46782308
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC NameN-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide
SMILESCN(C(=O)c1ccnc2ccccc12)C1CCC(CCN2CCc3cc(C#N)ccc3C2)CC1
InChIInChI=1S/C29H32N4O/c1-32(29(34)27-12-15-31-28-5-3-2-4-26(27)28)25-10-7-21(8-11-25)13-16-33-17-14-23-18-22(19-30)6-9-24(23)20-33/h2-6,9,12,15,18,21,25H,7-8,10-11,13-14,16-17,20H2,1H3
InChIKeyFNDGBSHQRNWYHO-UHFFFAOYSA-N
XLogP5.19
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide?
The IUPAC name of N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide (CID 46782308) is N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide is CN(C(=O)c1ccnc2ccccc12)C1CCC(CCN2CCc3cc(C#N)ccc3C2)CC1.
What is the InChIKey of N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide?
The InChIKey is FNDGBSHQRNWYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-32(29(34)27-12-15-31-28-5-3-2-4-26(27)28)25-10-7-21(8-11-25)13-16-33-17-14-23-18-22(19-30)6-9-24(23)20-33/h2-6,9,12,15,18,21,25H,7-8,10-11,13-14,16-17,20H2,1H3.
What are the key properties of N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide?
N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 46782308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).