[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone

C15H21N3O2 — CID 72930329

IUPAC[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2C[C@H]3CCC[C@@]3(CO)C2)cn1
InChIInChI=1S/C15H21N3O2/c1-2-13-16-6-11(7-17-13)14(20)18-8-12-4-3-5-15(12,9-18)10-19/h6-7,12,19H,2-5,8-10H2,1H3/t12-,15+/m1/s1
InChIKeyHEALNIQUQGBDER-DOMZBBRYSA-N
MW275.35 g/mol
LogP1.27
Rot. Bonds3

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

[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone (PubChem CID 72930329) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone
PubChem CID72930329
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2C[C@H]3CCC[C@@]3(CO)C2)cn1
InChIInChI=1S/C15H21N3O2/c1-2-13-16-6-11(7-17-13)14(20)18-8-12-4-3-5-15(12,9-18)10-19/h6-7,12,19H,2-5,8-10H2,1H3/t12-,15+/m1/s1
InChIKeyHEALNIQUQGBDER-DOMZBBRYSA-N
XLogP1.27
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one
CID 129497664
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 70742379
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2,6,8-trimethylquinolin-4-yl)methanone
CID 70726410
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 70732609
3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile
CID 121204294
(2-ethylpyrimidin-5-yl)-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl)methanone
CID 72926028
(2-ethylpyrimidin-5-yl)-[3-(methylsulfanylmethyl)piperidin-1-yl]methanone
CID 74234380
[3a-[(5-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-fluoro-3-pyridinyl)methanone
CID 155798568
9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137793
1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
CID 129497799
(2-ethylpyrimidin-5-yl)-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methanone
CID 70766957
[(3aS,6aS)-3a-(pyridin-2-yloxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-3-pyridinyl)methanone
CID 97421596

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone (CID 72930329) is [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone is CCc1ncc(C(=O)N2C[C@H]3CCC[C@@]3(CO)C2)cn1.
What is the InChIKey of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone?
The InChIKey is HEALNIQUQGBDER-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-2-13-16-6-11(7-17-13)14(20)18-8-12-4-3-5-15(12,9-18)10-19/h6-7,12,19H,2-5,8-10H2,1H3/t12-,15+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone?
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone has a molecular weight of 275.35 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 72930329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).