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

C25H29N7O — CID 56803924

IUPAC1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide
SMILESCCCC(C)(C)NC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C
InChIInChI=1S/C25H29N7O/c1-5-12-25(3,4)28-24(33)22-17(2)32(30-29-22)21-10-6-8-19-16-31(14-11-20(19)21)23-18(15-26)9-7-13-27-23/h6-10,13H,5,11-12,14,16H2,1-4H3,(H,28,33)
InChIKeyWRQGTUULEULWPD-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.71
Rot. Bonds6

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

1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide (PubChem CID 56803924) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide
PubChem CID56803924
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide
SMILESCCCC(C)(C)NC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C
InChIInChI=1S/C25H29N7O/c1-5-12-25(3,4)28-24(33)22-17(2)32(30-29-22)21-10-6-8-19-16-31(14-11-20(19)21)23-18(15-26)9-7-13-27-23/h6-10,13H,5,11-12,14,16H2,1-4H3,(H,28,33)
InChIKeyWRQGTUULEULWPD-UHFFFAOYSA-N
XLogP3.71
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide?
The IUPAC name of 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) is 1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide is CCCC(C)(C)NC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C.
What is the InChIKey of 1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide?
The InChIKey is WRQGTUULEULWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-5-12-25(3,4)28-24(33)22-17(2)32(30-29-22)21-10-6-8-19-16-31(14-11-20(19)21)23-18(15-26)9-7-13-27-23/h6-10,13H,5,11-12,14,16H2,1-4H3,(H,28,33).
What are the key properties of 1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide?
1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide has a molecular weight of 443.56 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 56803924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).