2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C20H29N3O2 — CID 155974489

IUPAC2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CC2CCCC2(CO)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H29N3O2/c24-16-20-8-4-5-17(20)13-21(15-20)14-19(25)23-11-9-22(10-12-23)18-6-2-1-3-7-18/h1-3,6-7,17,24H,4-5,8-16H2
InChIKeyDMVXSLRLHIYMLX-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.43
Rot. Bonds4

About 2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 155974489) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID155974489
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CC2CCCC2(CO)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H29N3O2/c24-16-20-8-4-5-17(20)13-21(15-20)14-19(25)23-11-9-22(10-12-23)18-6-2-1-3-7-18/h1-3,6-7,17,24H,4-5,8-16H2
InChIKeyDMVXSLRLHIYMLX-UHFFFAOYSA-N
XLogP1.43
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 92633834
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
2-(1-benzoylpiperidin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 46294968
1-(2,6-dimethylmorpholin-4-yl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 78782485
2-(1-hydroxycyclopentyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 111430178
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
CID 719503
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile;dihydrochloride
CID 2916737
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40790479
1-(4-phenylpiperazin-1-yl)-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154830256
2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 56780744

Frequently Asked Questions

What is the IUPAC name of 2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 155974489) is 2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CN1CC2CCCC2(CO)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is DMVXSLRLHIYMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-16-20-8-4-5-17(20)13-21(15-20)14-19(25)23-11-9-22(10-12-23)18-6-2-1-3-7-18/h1-3,6-7,17,24H,4-5,8-16H2.
What are the key properties of 2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 343.47 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 155974489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).