4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one

C21H31N5O2 — CID 75590147

IUPAC4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one
SMILESCCC1NNC2CCN(C(=O)CC3C(=O)NCCN3Cc3ccccc3)CC12
InChIInChI=1S/C21H31N5O2/c1-2-17-16-14-26(10-8-18(16)24-23-17)20(27)12-19-21(28)22-9-11-25(19)13-15-6-4-3-5-7-15/h3-7,16-19,23-24H,2,8-14H2,1H3,(H,22,28)
InChIKeyAPSHHCALNPGWSW-UHFFFAOYSA-N
MW385.51 g/mol
LogP0.48
Rot. Bonds5

About 4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one

4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one (PubChem CID 75590147) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one
PubChem CID75590147
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one
SMILESCCC1NNC2CCN(C(=O)CC3C(=O)NCCN3Cc3ccccc3)CC12
InChIInChI=1S/C21H31N5O2/c1-2-17-16-14-26(10-8-18(16)24-23-17)20(27)12-19-21(28)22-9-11-25(19)13-15-6-4-3-5-7-15/h3-7,16-19,23-24H,2,8-14H2,1H3,(H,22,28)
InChIKeyAPSHHCALNPGWSW-UHFFFAOYSA-N
XLogP0.48
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
4-benzyl-3-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
CID 50968053
(3R)-4-benzyl-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 26333955
ethyl 4-[[2-[(2R)-1-benzyl-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
CID 26319974
methyl 1-[2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate
CID 25310065
methyl 1-[2-[1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetyl]piperidine-4-carboxylate
CID 45221729
3-[2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 45167725
(3R)-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 25457354
4-(furan-3-ylmethyl)-3-[2-oxo-2-(4-phenylmethoxypiperidin-1-yl)ethyl]piperazin-2-one
CID 45227835
(3R)-4-(furan-3-ylmethyl)-3-[2-oxo-2-(4-phenylmethoxypiperidin-1-yl)ethyl]piperazin-2-one
CID 26316866
3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 45229335
4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one
CID 119069940

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one?
The IUPAC name of 4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one (CID 75590147) is 4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for 4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one?
The canonical SMILES for 4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one is CCC1NNC2CCN(C(=O)CC3C(=O)NCCN3Cc3ccccc3)CC12.
What is the InChIKey of 4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one?
The InChIKey is APSHHCALNPGWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-2-17-16-14-26(10-8-18(16)24-23-17)20(27)12-19-21(28)22-9-11-25(19)13-15-6-4-3-5-7-15/h3-7,16-19,23-24H,2,8-14H2,1H3,(H,22,28).
What are the key properties of 4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one?
4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one has a molecular weight of 385.51 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 75590147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).