(2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

C17H23ClN6O3 — CID 154892499

IUPAC(2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)c3cccc(OC)c3)nn2)CN1.Cl
InChIInChI=1S/C17H22N6O3.ClH/c1-18-17(25)15-7-13(9-19-15)23-10-12(21-22-23)8-20-16(24)11-4-3-5-14(6-11)26-2;/h3-6,10,13,15,19H,7-9H2,1-2H3,(H,18,25)(H,20,24);1H/t13-,15-;/m0./s1
InChIKeyRFZCXPPJRIIOPD-SLHAJLBXSA-N
MW394.86 g/mol
LogP0.29
Rot. Bonds6

About (2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154892499) has the molecular formula C17H23ClN6O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is (2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID154892499
Molecular FormulaC17H23ClN6O3
Molecular Weight394.86 g/mol
Exact Mass394.15
IUPAC Name(2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)c3cccc(OC)c3)nn2)CN1.Cl
InChIInChI=1S/C17H22N6O3.ClH/c1-18-17(25)15-7-13(9-19-15)23-10-12(21-22-23)8-20-16(24)11-4-3-5-14(6-11)26-2;/h3-6,10,13,15,19H,7-9H2,1-2H3,(H,18,25)(H,20,24);1H/t13-,15-;/m0./s1
InChIKeyRFZCXPPJRIIOPD-SLHAJLBXSA-N
XLogP0.29
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 154891264
(2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 155315569
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CID 16866858
N-[2-(1-adamantyl)ethyl]-3-methoxybenzamide
CID 7751740
3-methoxy-N-(quinolin-2-ylmethyl)benzamide
CID 110734068
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxybenzamide
CID 19292722
3-methoxy-N-[2-oxo-2-[3-(triazol-1-yl)azetidin-1-yl]ethyl]benzamide
CID 121154782
N-[2-[(3-methoxybenzoyl)amino]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119278671
3-methoxy-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 91967105

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (CID 154892499) is (2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is CNC(=O)[C@@H]1C[C@H](n2cc(CNC(=O)c3cccc(OC)c3)nn2)CN1.Cl.
What is the InChIKey of (2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is RFZCXPPJRIIOPD-SLHAJLBXSA-N. The full InChI is InChI=1S/C17H22N6O3.ClH/c1-18-17(25)15-7-13(9-19-15)23-10-12(21-22-23)8-20-16(24)11-4-3-5-14(6-11)26-2;/h3-6,10,13,15,19H,7-9H2,1-2H3,(H,18,25)(H,20,24);1H/t13-,15-;/m0./s1.
What are the key properties of (2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154892499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).