[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol

C28H27N5O4S — CID 162477332

About [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol

[3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (PubChem CID 162477332) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is [3-(3,6-diazabicyclo[3.1.1]heptan-3-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-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
• PubChem CID: 162477332
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
• SMILES: O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc(N4CC5CC(C4)N5)c3)cc2C1
• InChI: InChI=1S/C28H27N5O4S/c34-27(19-2-1-3-24(10-19)32-16-22-12-23(17-32)31-22)26-11-20-14-33(15-21(20)13-30-26)38(35,36)25-6-4-18(5-7-25)28-29-8-9-37-28/h1-11,13,22-23,27,31,34H,12,14-17H2
• InChIKey: CYIXBVZAAPZCBF-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(3,6-diazabicyclo[3.1.1]heptan-3-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-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (CID 162477332) is [3-(3,6-diazabicyclo[3.1.1]heptan-3-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-(3,6-diazabicyclo[3.1.1]heptan-3-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-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol is O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc(N4CC5CC(C4)N5)c3)cc2C1.

What is the InChIKey of [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?

The InChIKey is CYIXBVZAAPZCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c34-27(19-2-1-3-24(10-19)32-16-22-12-23(17-32)31-22)26-11-20-14-33(15-21(20)13-30-26)38(35,36)25-6-4-18(5-7-25)28-29-8-9-37-28/h1-11,13,22-23,27,31,34H,12,14-17H2.

What are the key properties of [3-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?

[3-(3,6-diazabicyclo[3.1.1]heptan-3-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 529.62 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,6-diazabicyclo[3.1.1]heptan-3-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 162477332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).