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

C18H27N5O2 — CID 72837804

IUPAC1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncccn2)CC1)N1C[C@H]2CCC[C@@]2(CO)C1
InChIInChI=1S/C18H27N5O2/c24-14-18-4-1-3-15(18)11-23(13-18)16(25)12-21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2,5-6,15,24H,1,3-4,7-14H2/t15-,18+/m1/s1
InChIKeyJNCGIIHQKBSXMR-QAPCUYQASA-N
MW345.45 g/mol
LogP0.22
Rot. Bonds4

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

1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 72837804) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID72837804
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncccn2)CC1)N1C[C@H]2CCC[C@@]2(CO)C1
InChIInChI=1S/C18H27N5O2/c24-14-18-4-1-3-15(18)11-23(13-18)16(25)12-21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2,5-6,15,24H,1,3-4,7-14H2/t15-,18+/m1/s1
InChIKeyJNCGIIHQKBSXMR-QAPCUYQASA-N
XLogP0.22
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 72837804) is 1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ncccn2)CC1)N1C[C@H]2CCC[C@@]2(CO)C1.
What is the InChIKey of 1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is JNCGIIHQKBSXMR-QAPCUYQASA-N. The full InChI is InChI=1S/C18H27N5O2/c24-14-18-4-1-3-15(18)11-23(13-18)16(25)12-21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2,5-6,15,24H,1,3-4,7-14H2/t15-,18+/m1/s1.
What are the key properties of 1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 345.45 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 72837804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).