[4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

C21H29N5O3 — CID 72929364

IUPAC[4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3nncn3C)CC2)c1
InChIInChI=1S/C21H29N5O3/c1-24-15-22-23-20(24)14-25-11-7-16(8-12-25)29-19-13-17(28-2)5-6-18(19)21(27)26-9-3-4-10-26/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3
InChIKeyDFLZQMDQYHJTLI-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.10
Rot. Bonds6

About [4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

[4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 72929364) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is [4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID72929364
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name[4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3nncn3C)CC2)c1
InChIInChI=1S/C21H29N5O3/c1-24-15-22-23-20(24)14-25-11-7-16(8-12-25)29-19-13-17(28-2)5-6-18(19)21(27)26-9-3-4-10-26/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3
InChIKeyDFLZQMDQYHJTLI-UHFFFAOYSA-N
XLogP2.10
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]oxy-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 42392064
[2-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]oxy-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 25461351
[4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25281115
[4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26409730
[2-(1-cyclopentylpiperidin-4-yl)oxy-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 42566083
[4-methoxy-2-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 72896336
[4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26329530
[4-methoxy-2-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 45229358
(2-cyclohexyloxy-4-methoxyphenyl)-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]methanone
CID 154757977
[2-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 25274515
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide
CID 26406468

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (CID 72929364) is [4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3nncn3C)CC2)c1.
What is the InChIKey of [4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DFLZQMDQYHJTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-24-15-22-23-20(24)14-25-11-7-16(8-12-25)29-19-13-17(28-2)5-6-18(19)21(27)26-9-3-4-10-26/h5-6,13,15-16H,3-4,7-12,14H2,1-2H3.
What are the key properties of [4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
[4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 399.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 72929364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).