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

C23H32N4O2 — CID 42198448

IUPAC(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
SMILESC=CCC1(CC=C)CCCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccnc1
InChIInChI=1S/C23H32N4O2/c1-3-9-23(10-4-2)11-5-6-14-27(23)21(28)16-20-22(29)25-13-15-26(20)18-19-8-7-12-24-17-19/h3-4,7-8,12,17,20H,1-2,5-6,9-11,13-16,18H2,(H,25,29)/t20-/m1/s1
InChIKeyBFSYRYBJZBEDLL-HXUWFJFHSA-N
MW396.54 g/mol
LogP2.68
Rot. Bonds8

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

(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one (PubChem CID 42198448) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
PubChem CID42198448
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
SMILESC=CCC1(CC=C)CCCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccnc1
InChIInChI=1S/C23H32N4O2/c1-3-9-23(10-4-2)11-5-6-14-27(23)21(28)16-20-22(29)25-13-15-26(20)18-19-8-7-12-24-17-19/h3-4,7-8,12,17,20H,1-2,5-6,9-11,13-16,18H2,(H,25,29)/t20-/m1/s1
InChIKeyBFSYRYBJZBEDLL-HXUWFJFHSA-N
XLogP2.68
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.68
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

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-[(2-methoxyphenyl)methyl]piperazin-2-one
CID 42301357
(3R)-3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-[(2-fluorophenyl)methyl]piperazin-2-one
CID 25483038
2-[(2S)-3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
CID 25275532
3-[2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 45167725
2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 45206372
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 45228410
ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
CID 45207560
2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 45192808
2-[(2R)-3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[3-(2H-tetrazol-5-yl)propyl]acetamide
CID 95729260
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
CID 45243475

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
The IUPAC name of (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one (CID 42198448) is (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one.
What is the SMILES notation for (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
The canonical SMILES for (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one is C=CCC1(CC=C)CCCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccnc1.
What is the InChIKey of (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
The InChIKey is BFSYRYBJZBEDLL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-9-23(10-4-2)11-5-6-14-27(23)21(28)16-20-22(29)25-13-15-26(20)18-19-8-7-12-24-17-19/h3-4,7-8,12,17,20H,1-2,5-6,9-11,13-16,18H2,(H,25,29)/t20-/m1/s1.
What are the key properties of (3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
(3R)-3-[2-[2,2-bis(prop-2-enyl)piperidin-1-yl]-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one has a molecular weight of 396.54 g/mol, XLogP of 2.68, 8 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-(pyridin-3-ylmethyl)piperazin-2-one is sourced from PubChem (CID 42198448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).