[3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol

C30H29N5O4S — CID 162773078

IUPAC[3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
SMILESCN1CC2=C(C1)CN(c1cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c1)C2
InChIInChI=1S/C30H29N5O4S/c1-33-14-24-16-34(17-25(24)15-33)26-4-2-3-21(11-26)29(36)28-12-22-18-35(19-23(22)13-32-28)40(37,38)27-7-5-20(6-8-27)30-31-9-10-39-30/h2-13,29,36H,14-19H2,1H3
InChIKeyCUICRBYJUBZZGB-UHFFFAOYSA-N
MW555.66 g/mol
LogP3.58
Rot. Bonds6

About [3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol

[3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (PubChem CID 162773078) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is [3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol.

Molecular Properties

Compound Name[3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
PubChem CID162773078
Molecular FormulaC30H29N5O4S
Molecular Weight555.66 g/mol
Exact Mass555.19
IUPAC Name[3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
SMILESCN1CC2=C(C1)CN(c1cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c1)C2
InChIInChI=1S/C30H29N5O4S/c1-33-14-24-16-34(17-25(24)15-33)26-4-2-3-21(11-26)29(36)28-12-22-18-35(19-23(22)13-32-28)40(37,38)27-7-5-20(6-8-27)30-31-9-10-39-30/h2-13,29,36H,14-19H2,1H3
InChIKeyCUICRBYJUBZZGB-UHFFFAOYSA-N
XLogP3.58
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
The IUPAC name of [3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (CID 162773078) is [3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol.
What is the SMILES notation for [3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
The canonical SMILES for [3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol is CN1CC2=C(C1)CN(c1cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c1)C2.
What is the InChIKey of [3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
The InChIKey is CUICRBYJUBZZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-33-14-24-16-34(17-25(24)15-33)26-4-2-3-21(11-26)29(36)28-12-22-18-35(19-23(22)13-32-28)40(37,38)27-7-5-20(6-8-27)30-31-9-10-39-30/h2-13,29,36H,14-19H2,1H3.
What are the key properties of [3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
[3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol has a molecular weight of 555.66 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol is sourced from PubChem (CID 162773078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).