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

C20H27N5O2 — CID 95303432

IUPAC1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
SMILESCCN1CCc2c(cccc2-n2nnc(C(=O)NC[C@@H]3CCCO3)c2C)C1
InChIInChI=1S/C20H27N5O2/c1-3-24-10-9-17-15(13-24)6-4-8-18(17)25-14(2)19(22-23-25)20(26)21-12-16-7-5-11-27-16/h4,6,8,16H,3,5,7,9-13H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeyQYLRUOVWRTYOGU-INIZCTEOSA-N
MW369.47 g/mol
LogP1.86
Rot. Bonds5

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

1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide (PubChem CID 95303432) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
PubChem CID95303432
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
SMILESCCN1CCc2c(cccc2-n2nnc(C(=O)NC[C@@H]3CCCO3)c2C)C1
InChIInChI=1S/C20H27N5O2/c1-3-24-10-9-17-15(13-24)6-4-8-18(17)25-14(2)19(22-23-25)20(26)21-12-16-7-5-11-27-16/h4,6,8,16H,3,5,7,9-13H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeyQYLRUOVWRTYOGU-INIZCTEOSA-N
XLogP1.86
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-fluoro-2-methylphenyl)-5-methyl-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 53333415
5-amino-1-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442535
5-amino-1-(2-ethylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442589
N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide
CID 95618110
[1-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 95342890
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 61014916
5-methyl-1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 42818052
1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide
CID 27261475
1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 42692723
2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158812
4-methoxy-1-(2-methylphenyl)-6-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyridazine-3-carboxamide
CID 8554482
N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 47191359

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide (CID 95303432) is 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide is CCN1CCc2c(cccc2-n2nnc(C(=O)NC[C@@H]3CCCO3)c2C)C1.
What is the InChIKey of 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is QYLRUOVWRTYOGU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-24-10-9-17-15(13-24)6-4-8-18(17)25-14(2)19(22-23-25)20(26)21-12-16-7-5-11-27-16/h4,6,8,16H,3,5,7,9-13H2,1-2H3,(H,21,26)/t16-/m0/s1.
What are the key properties of 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide?
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 95303432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).