[4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

C27H36N2O3 — CID 26409730

IUPAC[4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C(=O)N2CCCC2)c(OC2CCN(CC[C@@H](C)c3ccccc3)CC2)c1
InChIInChI=1S/C27H36N2O3/c1-21(22-8-4-3-5-9-22)12-17-28-18-13-23(14-19-28)32-26-20-24(31-2)10-11-25(26)27(30)29-15-6-7-16-29/h3-5,8-11,20-21,23H,6-7,12-19H2,1-2H3/t21-/m1/s1
InChIKeyLSKNLYPYSNYYHQ-OAQYLSRUSA-N
MW436.60 g/mol
LogP4.97
Rot. Bonds8

About [4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

[4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 26409730) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is [4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID26409730
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name[4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(C(=O)N2CCCC2)c(OC2CCN(CC[C@@H](C)c3ccccc3)CC2)c1
InChIInChI=1S/C27H36N2O3/c1-21(22-8-4-3-5-9-22)12-17-28-18-13-23(14-19-28)32-26-20-24(31-2)10-11-25(26)27(30)29-15-6-7-16-29/h3-5,8-11,20-21,23H,6-7,12-19H2,1-2H3/t21-/m1/s1
InChIKeyLSKNLYPYSNYYHQ-OAQYLSRUSA-N
XLogP4.97
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 25372785
[4-methoxy-2-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 45229358
[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-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26329530
[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
[2-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]oxy-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 25461351
N-cyclopropyl-4-methoxy-3-[1-(3-phenylbutyl)piperidin-4-yl]oxybenzamide
CID 45232215
[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
4-methoxy-N-(2-methoxyethyl)-2-[1-(2-phenylethyl)piperidin-4-yl]oxybenzamide
CID 25458681
(2-cyclohexyloxy-4-methoxyphenyl)-[3-[ethyl(methyl)amino]pyrrolidin-1-yl]methanone
CID 154757977

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (CID 26409730) is [4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is COc1ccc(C(=O)N2CCCC2)c(OC2CCN(CC[C@@H](C)c3ccccc3)CC2)c1.
What is the InChIKey of [4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is LSKNLYPYSNYYHQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-21(22-8-4-3-5-9-22)12-17-28-18-13-23(14-19-28)32-26-20-24(31-2)10-11-25(26)27(30)29-15-6-7-16-29/h3-5,8-11,20-21,23H,6-7,12-19H2,1-2H3/t21-/m1/s1.
What are the key properties of [4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
[4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 436.60 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[1-[(3R)-3-phenylbutyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 26409730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).