4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one

C17H22N4O3 — CID 92567656

IUPAC4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
SMILESO=C1CC[C@H](C(=O)N2CCC[C@H](c3cc(=O)nc4n3CCC4)C2)N1
InChIInChI=1S/C17H22N4O3/c22-15-6-5-12(18-15)17(24)20-7-1-3-11(10-20)13-9-16(23)19-14-4-2-8-21(13)14/h9,11-12H,1-8,10H2,(H,18,22)/t11-,12+/m0/s1
InChIKeyXWMKADWZBSXFOL-NWDGAFQWSA-N
MW330.39 g/mol
LogP0.17
Rot. Bonds2

About 4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one

4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one (PubChem CID 92567656) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
PubChem CID92567656
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
SMILESO=C1CC[C@H](C(=O)N2CCC[C@H](c3cc(=O)nc4n3CCC4)C2)N1
InChIInChI=1S/C17H22N4O3/c22-15-6-5-12(18-15)17(24)20-7-1-3-11(10-20)13-9-16(23)19-14-4-2-8-21(13)14/h9,11-12H,1-8,10H2,(H,18,22)/t11-,12+/m0/s1
InChIKeyXWMKADWZBSXFOL-NWDGAFQWSA-N
XLogP0.17
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The IUPAC name of 4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one (CID 92567656) is 4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one.
What is the SMILES notation for 4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The canonical SMILES for 4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one is O=C1CC[C@H](C(=O)N2CCC[C@H](c3cc(=O)nc4n3CCC4)C2)N1.
What is the InChIKey of 4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
The InChIKey is XWMKADWZBSXFOL-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22N4O3/c22-15-6-5-12(18-15)17(24)20-7-1-3-11(10-20)13-9-16(23)19-14-4-2-8-21(13)14/h9,11-12H,1-8,10H2,(H,18,22)/t11-,12+/m0/s1.
What are the key properties of 4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one?
4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one has a molecular weight of 330.39 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one is sourced from PubChem (CID 92567656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).