[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone

C16H22N4O3 — CID 97415805

IUPAC[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)[C@H]2CCOC2)ncn1
InChIInChI=1S/C16H22N4O3/c1-22-15-8-14(17-10-18-15)19-5-2-13-12(19)3-6-20(13)16(21)11-4-7-23-9-11/h8,10-13H,2-7,9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyAEENCFBOYWBPOW-RWMBFGLXSA-N
MW318.38 g/mol
LogP0.70
Rot. Bonds3

About [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone

[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone (PubChem CID 97415805) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone
PubChem CID97415805
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)[C@H]2CCOC2)ncn1
InChIInChI=1S/C16H22N4O3/c1-22-15-8-14(17-10-18-15)19-5-2-13-12(19)3-6-20(13)16(21)11-4-7-23-9-11/h8,10-13H,2-7,9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyAEENCFBOYWBPOW-RWMBFGLXSA-N
XLogP0.70
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone?
The IUPAC name of [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone (CID 97415805) is [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone?
The canonical SMILES for [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone is COc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)[C@H]2CCOC2)ncn1.
What is the InChIKey of [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone?
The InChIKey is AEENCFBOYWBPOW-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-22-15-8-14(17-10-18-15)19-5-2-13-12(19)3-6-20(13)16(21)11-4-7-23-9-11/h8,10-13H,2-7,9H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone?
[(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone has a molecular weight of 318.38 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 97415805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).