4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one

C23H32N4O5 — CID 121115021

IUPAC4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCOc1ccc(C(=O)N2CCC(c3nn(C)c(=O)n3C3CCCC3)CC2)c(OC)c1OC
InChIInChI=1S/C23H32N4O5/c1-25-23(29)27(16-7-5-6-8-16)21(24-25)15-11-13-26(14-12-15)22(28)17-9-10-18(30-2)20(32-4)19(17)31-3/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyXRTPVGZTCNUHAG-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.74
Rot. Bonds6

About 4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one

4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121115021) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121115021
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCOc1ccc(C(=O)N2CCC(c3nn(C)c(=O)n3C3CCCC3)CC2)c(OC)c1OC
InChIInChI=1S/C23H32N4O5/c1-25-23(29)27(16-7-5-6-8-16)21(24-25)15-11-13-26(14-12-15)22(28)17-9-10-18(30-2)20(32-4)19(17)31-3/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyXRTPVGZTCNUHAG-UHFFFAOYSA-N
XLogP2.74
TPSA87.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 73167665
4-cyclopentyl-5-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121115004
(4-aminopiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 43635827
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
4-cyclopentyl-2-methyl-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121114896
[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 35897336
4-cyclopentyl-2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121114820
4-cyclopropyl-5-[1-(1H-indole-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 90540730
4-cyclopropyl-5-[1-(3-methoxy-2-methylindazole-6-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 90540785
(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131521
(4-cyclopropylidenepiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 121187010
4-cyclopentyl-2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115010

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 121115021) is 4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one is COc1ccc(C(=O)N2CCC(c3nn(C)c(=O)n3C3CCCC3)CC2)c(OC)c1OC.
What is the InChIKey of 4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is XRTPVGZTCNUHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-25-23(29)27(16-7-5-6-8-16)21(24-25)15-11-13-26(14-12-15)22(28)17-9-10-18(30-2)20(32-4)19(17)31-3/h9-10,15-16H,5-8,11-14H2,1-4H3.
What are the key properties of 4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 444.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).