3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one

C29H29Cl3N6O3 — CID 166352841

IUPAC3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
SMILESCOc1ccc(C)c(-c2cn(C3CCN(C4CCN(C(=O)c5c(Cl)n(C)c6cc(Cl)c(Cl)cc56)CC4)C3=O)nn2)c1
InChIInChI=1S/C29H29Cl3N6O3/c1-16-4-5-18(41-3)12-19(16)23-15-38(34-33-23)24-8-11-37(28(24)39)17-6-9-36(10-7-17)29(40)26-20-13-21(30)22(31)14-25(20)35(2)27(26)32/h4-5,12-15,17,24H,6-11H2,1-3H3
InChIKeyXICVGGUJKKLABX-UHFFFAOYSA-N
MW615.95 g/mol
LogP5.79
Rot. Bonds5

About 3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one

3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 166352841) has the molecular formula C29H29Cl3N6O3 and a molecular weight of 615.95 g/mol. Its IUPAC name is 3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
PubChem CID166352841
Molecular FormulaC29H29Cl3N6O3
Molecular Weight615.95 g/mol
Exact Mass614.14
IUPAC Name3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
SMILESCOc1ccc(C)c(-c2cn(C3CCN(C4CCN(C(=O)c5c(Cl)n(C)c6cc(Cl)c(Cl)cc56)CC4)C3=O)nn2)c1
InChIInChI=1S/C29H29Cl3N6O3/c1-16-4-5-18(41-3)12-19(16)23-15-38(34-33-23)24-8-11-37(28(24)39)17-6-9-36(10-7-17)29(40)26-20-13-21(30)22(31)14-25(20)35(2)27(26)32/h4-5,12-15,17,24H,6-11H2,1-3H3
InChIKeyXICVGGUJKKLABX-UHFFFAOYSA-N
XLogP5.79
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.95
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one
CID 166346737
methyl (1R,4S,5R)-4-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]bicyclo[3.1.0]hexane-1-carboxylate
CID 167794782
(4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891877
(4-methoxy-2-methylphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892032
3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one
CID 166344456
tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate
CID 167868276
1-[1-(4-methoxy-2-methylbenzoyl)piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one
CID 50789338
(2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 155315569
(2-bromo-5-methoxyphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121190470
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide
CID 166352737
(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149915

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one (CID 166352841) is 3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one is COc1ccc(C)c(-c2cn(C3CCN(C4CCN(C(=O)c5c(Cl)n(C)c6cc(Cl)c(Cl)cc56)CC4)C3=O)nn2)c1.
What is the InChIKey of 3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is XICVGGUJKKLABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl3N6O3/c1-16-4-5-18(41-3)12-19(16)23-15-38(34-33-23)24-8-11-37(28(24)39)17-6-9-36(10-7-17)29(40)26-20-13-21(30)22(31)14-25(20)35(2)27(26)32/h4-5,12-15,17,24H,6-11H2,1-3H3.
What are the key properties of 3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one?
3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 615.95 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 166352841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).