1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide

C24H27N7O — CID 95617702

IUPAC1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)C(C)C)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2
InChIInChI=1S/C24H27N7O/c1-15(2)16(3)27-24(32)23-17(4)31(29-28-23)21-7-5-6-19-14-30(11-10-20(19)21)22-9-8-18(12-25)13-26-22/h5-9,13,15-16H,10-11,14H2,1-4H3,(H,27,32)/t16-/m0/s1
InChIKeyRLISXELSWZSEQH-INIZCTEOSA-N
MW429.53 g/mol
LogP3.18
Rot. Bonds5

About 1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide

1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide (PubChem CID 95617702) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide
PubChem CID95617702
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)C(C)C)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2
InChIInChI=1S/C24H27N7O/c1-15(2)16(3)27-24(32)23-17(4)31(29-28-23)21-7-5-6-19-14-30(11-10-20(19)21)22-9-8-18(12-25)13-26-22/h5-9,13,15-16H,10-11,14H2,1-4H3,(H,27,32)/t16-/m0/s1
InChIKeyRLISXELSWZSEQH-INIZCTEOSA-N
XLogP3.18
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide
CID 95299800
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide
CID 56804417
1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide
CID 56803924
5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
CID 54593676
N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 136554099
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95303432
2-[1-(5-cyano-2-pyridinyl)azetidin-3-yl]propanoic acid
CID 116681902
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide
CID 56804430
4-(5-cyano-2-pyridinyl)-N-(5-propan-2-yl-2-pyridinyl)piperazine-1-carboxamide
CID 139548010
6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 149164608
1-(5-cyano-2-pyridinyl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 16588037

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide (CID 95617702) is 1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide is Cc1c(C(=O)N[C@@H](C)C(C)C)nnn1-c1cccc2c1CCN(c1ccc(C#N)cn1)C2.
What is the InChIKey of 1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide?
The InChIKey is RLISXELSWZSEQH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N7O/c1-15(2)16(3)27-24(32)23-17(4)31(29-28-23)21-7-5-6-19-14-30(11-10-20(19)21)22-9-8-18(12-25)13-26-22/h5-9,13,15-16H,10-11,14H2,1-4H3,(H,27,32)/t16-/m0/s1.
What are the key properties of 1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide?
1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 95617702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).