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N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide

C22H31N5O — CID 154748287

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)nnn1-c1cccc2c1CCN(C(C)C)C2
InChIInChI=1S/C22H31N5O/c1-15(2)26-13-12-19-17(14-26)8-7-11-20(19)27-16(3)21(24-25-27)22(28)23-18-9-5-4-6-10-18/h7-8,11,15,18H,4-6,9-10,12-14H2,1-3H3,(H,23,28)
InChIKeyWWLNKUDFNCWCAF-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.40
Rot. Bonds4

About N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide

N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide (PubChem CID 154748287) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
PubChem CID154748287
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)nnn1-c1cccc2c1CCN(C(C)C)C2
InChIInChI=1S/C22H31N5O/c1-15(2)26-13-12-19-17(14-26)8-7-11-20(19)27-16(3)21(24-25-27)22(28)23-18-9-5-4-6-10-18/h7-8,11,15,18H,4-6,9-10,12-14H2,1-3H3,(H,23,28)
InChIKeyWWLNKUDFNCWCAF-UHFFFAOYSA-N
XLogP3.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The IUPAC name of N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide (CID 154748287) is N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The canonical SMILES for N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide is Cc1c(C(=O)NC2CCCCC2)nnn1-c1cccc2c1CCN(C(C)C)C2.
What is the InChIKey of N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
The InChIKey is WWLNKUDFNCWCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-15(2)26-13-12-19-17(14-26)8-7-11-20(19)27-16(3)21(24-25-27)22(28)23-18-9-5-4-6-10-18/h7-8,11,15,18H,4-6,9-10,12-14H2,1-3H3,(H,23,28).
What are the key properties of N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide?
N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 154748287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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