(3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one

C26H29N5O2 — CID 25487210

IUPAC(3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one
SMILESO=C1NCCN(Cc2cccc3ccccc23)[C@H]1CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H29N5O2/c32-25(30-16-14-29(15-17-30)24-10-3-4-11-27-24)18-23-26(33)28-12-13-31(23)19-21-8-5-7-20-6-1-2-9-22(20)21/h1-11,23H,12-19H2,(H,28,33)/t23-/m0/s1
InChIKeyWVCVSTXVBFBMMB-QHCPKHFHSA-N
MW443.55 g/mol
LogP2.27
Rot. Bonds5

About (3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one

(3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one (PubChem CID 25487210) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one
PubChem CID25487210
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name(3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one
SMILESO=C1NCCN(Cc2cccc3ccccc23)[C@H]1CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H29N5O2/c32-25(30-16-14-29(15-17-30)24-10-3-4-11-27-24)18-23-26(33)28-12-13-31(23)19-21-8-5-7-20-6-1-2-9-22(20)21/h1-11,23H,12-19H2,(H,28,33)/t23-/m0/s1
InChIKeyWVCVSTXVBFBMMB-QHCPKHFHSA-N
XLogP2.27
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-(naphthalen-1-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95708042
(3R)-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-4-(naphthalen-1-ylmethyl)piperazin-2-one
CID 25386274
N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 56887158
N,N-diethyl-2-[(2S)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95728099
N,N-bis(2-hydroxyethyl)-2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95714705
4-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45201951
(3R)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 25277529
N-(3-hydroxypropyl)-2-[(2S)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95711384
4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 56911735
(3S)-4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95726510
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-(2-phenylethyl)piperazin-2-one
CID 45224864
methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate
CID 25461128

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one?
The IUPAC name of (3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one (CID 25487210) is (3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one is O=C1NCCN(Cc2cccc3ccccc23)[C@H]1CC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one?
The InChIKey is WVCVSTXVBFBMMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N5O2/c32-25(30-16-14-29(15-17-30)24-10-3-4-11-27-24)18-23-26(33)28-12-13-31(23)19-21-8-5-7-20-6-1-2-9-22(20)21/h1-11,23H,12-19H2,(H,28,33)/t23-/m0/s1.
What are the key properties of (3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one?
(3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one has a molecular weight of 443.55 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(naphthalen-1-ylmethyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 25487210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).