N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide

C22H31N5O2 — CID 95618110

IUPACN-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)c1nnn(-c2cccc3c2CCN(C2CCOCC2)C3)c1C
InChIInChI=1S/C22H31N5O2/c1-4-15(2)23-22(28)21-16(3)27(25-24-21)20-7-5-6-17-14-26(11-8-19(17)20)18-9-12-29-13-10-18/h5-7,15,18H,4,8-14H2,1-3H3,(H,23,28)/t15-/m1/s1
InChIKeyMYZSEWOTIACDRJ-OAHLLOKOSA-N
MW397.52 g/mol
LogP2.64
Rot. Bonds5

About N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide

N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide (PubChem CID 95618110) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide
PubChem CID95618110
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)c1nnn(-c2cccc3c2CCN(C2CCOCC2)C3)c1C
InChIInChI=1S/C22H31N5O2/c1-4-15(2)23-22(28)21-16(3)27(25-24-21)20-7-5-6-17-14-26(11-8-19(17)20)18-9-12-29-13-10-18/h5-7,15,18H,4,8-14H2,1-3H3,(H,23,28)/t15-/m1/s1
InChIKeyMYZSEWOTIACDRJ-OAHLLOKOSA-N
XLogP2.64
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide
CID 95299800
(3-methylmorpholin-4-yl)-[5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazol-4-yl]methanone
CID 56804436
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95303432
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide
CID 56804417
N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 154748287
5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
CID 54593676
N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 95340044
[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 95342890
N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 136554099
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
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide
CID 56804396
[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 95307293

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide (CID 95618110) is N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide is CC[C@@H](C)NC(=O)c1nnn(-c2cccc3c2CCN(C2CCOCC2)C3)c1C.
What is the InChIKey of N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide?
The InChIKey is MYZSEWOTIACDRJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-15(2)23-22(28)21-16(3)27(25-24-21)20-7-5-6-17-14-26(11-8-19(17)20)18-9-12-29-13-10-18/h5-7,15,18H,4,8-14H2,1-3H3,(H,23,28)/t15-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide?
N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 95618110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).