N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H28N6O3 — CID 95340044

IUPACN-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2c(cccc2-n2nnc(C(=O)N3CCOC[C@H]3C)c2C)C1
InChIInChI=1S/C21H28N6O3/c1-4-22-21(29)25-9-8-17-16(12-25)6-5-7-18(17)27-15(3)19(23-24-27)20(28)26-10-11-30-13-14(26)2/h5-7,14H,4,8-13H2,1-3H3,(H,22,29)/t14-/m1/s1
InChIKeyBPEAZDLCESTBBT-CQSZACIVSA-N
MW412.49 g/mol
LogP1.52
Rot. Bonds3

About N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 95340044) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID95340044
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC NameN-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2c(cccc2-n2nnc(C(=O)N3CCOC[C@H]3C)c2C)C1
InChIInChI=1S/C21H28N6O3/c1-4-22-21(29)25-9-8-17-16(12-25)6-5-7-18(17)27-15(3)19(23-24-27)20(28)26-10-11-30-13-14(26)2/h5-7,14H,4,8-13H2,1-3H3,(H,22,29)/t14-/m1/s1
InChIKeyBPEAZDLCESTBBT-CQSZACIVSA-N
XLogP1.52
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazol-4-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 95307293
(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-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyltriazol-4-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 95342890
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95303432
N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide
CID 95618110
5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
CID 54593676
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923
(3R)-4-[5-methyl-1-(4-phenylphenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid
CID 125152338
5-methyl-1-(2-morpholin-4-ylphenyl)triazole-4-carboxylic acid
CID 137375571
1-(3-methylmorpholin-4-yl)-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 56819557
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide
CID 56804417
4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216974

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 95340044) is N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCNC(=O)N1CCc2c(cccc2-n2nnc(C(=O)N3CCOC[C@H]3C)c2C)C1.
What is the InChIKey of N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BPEAZDLCESTBBT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-4-22-21(29)25-9-8-17-16(12-25)6-5-7-18(17)27-15(3)19(23-24-27)20(28)26-10-11-30-13-14(26)2/h5-7,14H,4,8-13H2,1-3H3,(H,22,29)/t14-/m1/s1.
What are the key properties of N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[5-methyl-4-[(3R)-3-methylmorpholine-4-carbonyl]triazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 95340044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).