[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol

C29H30N6O4S — CID 162773067

IUPAC[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol
SMILESO=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc(N4CCN5CCCC5C4)c3)nc2C1
InChIInChI=1S/C29H30N6O4S/c36-27(21-3-1-4-23(15-21)34-13-12-33-11-2-5-24(33)18-34)28-31-16-22-17-35(19-26(22)32-28)40(37,38)25-8-6-20(7-9-25)29-30-10-14-39-29/h1,3-4,6-10,14-16,24,27,36H,2,5,11-13,17-19H2
InChIKeyIGFZRHFMTBYQLC-UHFFFAOYSA-N
MW558.66 g/mol
LogP3.20
Rot. Bonds6

About [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol

[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol (PubChem CID 162773067) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol
PubChem CID162773067
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC Name[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol
SMILESO=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc(N4CCN5CCCC5C4)c3)nc2C1
InChIInChI=1S/C29H30N6O4S/c36-27(21-3-1-4-23(15-21)34-13-12-33-11-2-5-24(33)18-34)28-31-16-22-17-35(19-26(22)32-28)40(37,38)25-8-6-20(7-9-25)29-30-10-14-39-29/h1,3-4,6-10,14-16,24,27,36H,2,5,11-13,17-19H2
InChIKeyIGFZRHFMTBYQLC-UHFFFAOYSA-N
XLogP3.20
TPSA115.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol?
The IUPAC name of [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol (CID 162773067) is [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol.
What is the SMILES notation for [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol?
The canonical SMILES for [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol is O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc(N4CCN5CCCC5C4)c3)nc2C1.
What is the InChIKey of [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol?
The InChIKey is IGFZRHFMTBYQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c36-27(21-3-1-4-23(15-21)34-13-12-33-11-2-5-24(33)18-34)28-31-16-22-17-35(19-26(22)32-28)40(37,38)25-8-6-20(7-9-25)29-30-10-14-39-29/h1,3-4,6-10,14-16,24,27,36H,2,5,11-13,17-19H2.
What are the key properties of [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol?
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol has a molecular weight of 558.66 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol is sourced from PubChem (CID 162773067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).