(S)-[3-[3-(dimethylamino)azetidin-1-yl]phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol

C28H29N5O4S — CID 162773072

About (S)-[3-[3-(dimethylamino)azetidin-1-yl]phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol

(S)-[3-[3-(dimethylamino)azetidin-1-yl]phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (PubChem CID 162773072) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is (S)-[3-[3-(dimethylamino)azetidin-1-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: (S)-[3-[3-(dimethylamino)azetidin-1-yl]phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
• PubChem CID: 162773072
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: (S)-[3-[3-(dimethylamino)azetidin-1-yl]phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
• SMILES: CN(C)C1CN(c2cccc([C@H](O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)C1
• InChI: InChI=1S/C28H29N5O4S/c1-31(2)24-17-32(18-24)23-5-3-4-20(12-23)27(34)26-13-21-15-33(16-22(21)14-30-26)38(35,36)25-8-6-19(7-9-25)28-29-10-11-37-28/h3-14,24,27,34H,15-18H2,1-2H3/t27-/m0/s1
• InChIKey: GDOKVEOBDWUFLS-MHZLTWQESA-N
• XLogP: 3.27
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (S)-[3-[3-(dimethylamino)azetidin-1-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 (S)-[3-[3-(dimethylamino)azetidin-1-yl]phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (CID 162773072) is (S)-[3-[3-(dimethylamino)azetidin-1-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 (S)-[3-[3-(dimethylamino)azetidin-1-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 (S)-[3-[3-(dimethylamino)azetidin-1-yl]phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol is CN(C)C1CN(c2cccc([C@H](O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)C1.

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

The InChIKey is GDOKVEOBDWUFLS-MHZLTWQESA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-31(2)24-17-32(18-24)23-5-3-4-20(12-23)27(34)26-13-21-15-33(16-22(21)14-30-26)38(35,36)25-8-6-19(7-9-25)28-29-10-11-37-28/h3-14,24,27,34H,15-18H2,1-2H3/t27-/m0/s1.

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

(S)-[3-[3-(dimethylamino)azetidin-1-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 531.64 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[3-[3-(dimethylamino)azetidin-1-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 162773072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).