[4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

C27H34N2O4 — CID 26329530

IUPAC[4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C(=O)N2CCCC2)c(OC2CCN(C/C=C/c3ccccc3OC)CC2)c1
InChIInChI=1S/C27H34N2O4/c1-31-23-11-12-24(27(30)29-16-5-6-17-29)26(20-23)33-22-13-18-28(19-14-22)15-7-9-21-8-3-4-10-25(21)32-2/h3-4,7-12,20,22H,5-6,13-19H2,1-2H3/b9-7+
InChIKeyPIXYLJRKDSBRAU-VQHVLOKHSA-N
MW450.58 g/mol
LogP4.50
Rot. Bonds8

About [4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

[4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 26329530) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is [4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID26329530
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name[4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C(=O)N2CCCC2)c(OC2CCN(C/C=C/c3ccccc3OC)CC2)c1
InChIInChI=1S/C27H34N2O4/c1-31-23-11-12-24(27(30)29-16-5-6-17-29)26(20-23)33-22-13-18-28(19-14-22)15-7-9-21-8-3-4-10-25(21)32-2/h3-4,7-12,20,22H,5-6,13-19H2,1-2H3/b9-7+
InChIKeyPIXYLJRKDSBRAU-VQHVLOKHSA-N
XLogP4.50
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26409730
[2-[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]oxy-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 42392064
[2-(1-cyclopentylpiperidin-4-yl)oxy-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 42566083
[4-methoxy-2-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 45229358
N-cyclopropyl-4-methoxy-3-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxybenzamide
CID 24817407
N-cyclopropyl-4-methoxy-2-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]oxybenzamide
CID 42564920
[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 25460818
[2-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]oxy-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 25461351
[4-methoxy-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 72929364
[4-methoxy-2-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25281115
[4-methoxy-2-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 72896336
(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol
CID 129487837

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (CID 26329530) is [4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C/C=C/c3ccccc3OC)CC2)c1.
What is the InChIKey of [4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is PIXYLJRKDSBRAU-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-31-23-11-12-24(27(30)29-16-5-6-17-29)26(20-23)33-22-13-18-28(19-14-22)15-7-9-21-8-3-4-10-25(21)32-2/h3-4,7-12,20,22H,5-6,13-19H2,1-2H3/b9-7+.
What are the key properties of [4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
[4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 450.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 26329530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).