1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

C21H29ClN6O2 — CID 120644683

IUPAC1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCc1cccc(N2CC(C(=O)Nc3nc(C4CCNCC4)nn3C)CC2=O)c1C.Cl
InChIInChI=1S/C21H28N6O2.ClH/c1-13-5-4-6-17(14(13)2)27-12-16(11-18(27)28)20(29)24-21-23-19(25-26(21)3)15-7-9-22-10-8-15;/h4-6,15-16,22H,7-12H2,1-3H3,(H,23,24,25,29);1H
InChIKeyQPRKEJWBVRLSMT-UHFFFAOYSA-N
MW432.96 g/mol
LogP2.31
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120644683) has the molecular formula C21H29ClN6O2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID120644683
Molecular FormulaC21H29ClN6O2
Molecular Weight432.96 g/mol
Exact Mass432.20
IUPAC Name1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCc1cccc(N2CC(C(=O)Nc3nc(C4CCNCC4)nn3C)CC2=O)c1C.Cl
InChIInChI=1S/C21H28N6O2.ClH/c1-13-5-4-6-17(14(13)2)27-12-16(11-18(27)28)20(29)24-21-23-19(25-26(21)3)15-7-9-22-10-8-15;/h4-6,15-16,22H,7-12H2,1-3H3,(H,23,24,25,29);1H
InChIKeyQPRKEJWBVRLSMT-UHFFFAOYSA-N
XLogP2.31
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclohexanecarboxamide;hydrochloride
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(3S)-1-(2,3-dimethylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 40741530
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclooctanecarboxamide
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1-(2,3-dimethylphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 42997194
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CID 4794813
(3R)-N-(1H-benzimidazol-2-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40620890
2-(2,6-dimethylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120645086
(3S)-N-(3-chloro-2-methylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41133153
1-(2,3-dimethylphenyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 51147058
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 119137112
1-(2,3-dimethylphenyl)-N-(2-methylpiperidin-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120573725

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of 1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 120644683) is 1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is Cc1cccc(N2CC(C(=O)Nc3nc(C4CCNCC4)nn3C)CC2=O)c1C.Cl.
What is the InChIKey of 1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is QPRKEJWBVRLSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.ClH/c1-13-5-4-6-17(14(13)2)27-12-16(11-18(27)28)20(29)24-21-23-19(25-26(21)3)15-7-9-22-10-8-15;/h4-6,15-16,22H,7-12H2,1-3H3,(H,23,24,25,29);1H.
What are the key properties of 1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 432.96 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120644683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).