[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone

C32H39N3O4S — CID 54649355

About [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone

[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone (PubChem CID 54649355) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone
• PubChem CID: 54649355
• Molecular Formula: C32H39N3O4S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.27
• IUPAC Name: [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone
• SMILES: COc1ccccc1-c1cccc(-c2nc(C(=O)N3CCCCC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1
• InChI: InChI=1S/C32H39N3O4S/c1-32(2,3)40(38)35-21-24-20-26(31(37)34-16-8-5-9-17-34)33-30(29(24)27(35)15-18-36)23-12-10-11-22(19-23)25-13-6-7-14-28(25)39-4/h6-7,10-14,19-20,27,36H,5,8-9,15-18,21H2,1-4H3/t27-,40-/m0/s1
• InChIKey: FUQOGNZPPRJWQM-PDBZVODSSA-N
• XLogP: 5.75
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone?

The IUPAC name of [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone (CID 54649355) is [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone is COc1ccccc1-c1cccc(-c2nc(C(=O)N3CCCCC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1.

What is the InChIKey of [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone?

The InChIKey is FUQOGNZPPRJWQM-PDBZVODSSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-32(2,3)40(38)35-21-24-20-26(31(37)34-16-8-5-9-17-34)33-30(29(24)27(35)15-18-36)23-12-10-11-22(19-23)25-13-6-7-14-28(25)39-4/h6-7,10-14,19-20,27,36H,5,8-9,15-18,21H2,1-4H3/t27-,40-/m0/s1.

What are the key properties of [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone?

[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 561.75 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 54649355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).