(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one

C25H35N3O3 — CID 42301357

IUPAC(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one
SMILESC=CCC1(CC=C)CCCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1OC
InChIInChI=1S/C25H35N3O3/c1-4-12-25(13-5-2)14-8-9-16-28(25)23(29)18-21-24(30)26-15-17-27(21)19-20-10-6-7-11-22(20)31-3/h4-7,10-11,21H,1-2,8-9,12-19H2,3H3,(H,26,30)/t21-/m1/s1
InChIKeyOYUQSQHICNLSNQ-OAQYLSRUSA-N
MW425.57 g/mol
LogP3.29
Rot. Bonds9

About (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one

(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 42301357) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one
PubChem CID42301357
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one
SMILESC=CCC1(CC=C)CCCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1OC
InChIInChI=1S/C25H35N3O3/c1-4-12-25(13-5-2)14-8-9-16-28(25)23(29)18-21-24(30)26-15-17-27(21)19-20-10-6-7-11-22(20)31-3/h4-7,10-11,21H,1-2,8-9,12-19H2,3H3,(H,26,30)/t21-/m1/s1
InChIKeyOYUQSQHICNLSNQ-OAQYLSRUSA-N
XLogP3.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-[(2-fluorophenyl)methyl]piperazin-2-one
CID 25483038
3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 45238418
(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 42198448
2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methylprop-2-enyl)acetamide
CID 45218015
N-(2-amino-2-oxoethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56891969
N-(2-methoxyethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 56885671
N-(4-hydroxycyclohexyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45203710
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45198435
4-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45201951
2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848246
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723540
(3R)-4-[(2-ethoxyphenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 95722194

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one (CID 42301357) is (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one is C=CCC1(CC=C)CCCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1OC.
What is the InChIKey of (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is OYUQSQHICNLSNQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-4-12-25(13-5-2)14-8-9-16-28(25)23(29)18-21-24(30)26-15-17-27(21)19-20-10-6-7-11-22(20)31-3/h4-7,10-11,21H,1-2,8-9,12-19H2,3H3,(H,26,30)/t21-/m1/s1.
What are the key properties of (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one?
(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 425.57 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 42301357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).