(4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone

C36H44N4O4S — CID 134830095

About (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone

(4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 134830095) has the molecular formula C36H44N4O4S and a molecular weight of 628.84 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone
• PubChem CID: 134830095
• Molecular Formula: C36H44N4O4S
• Molecular Weight: 628.84 g/mol
• Exact Mass: 628.31
• IUPAC Name: (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone
• SMILES: CC(C)(O)C#Cc1cccc(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1
• InChI: InChI=1S/C36H44N4O4S/c1-35(2,3)45(44)40-25-29-23-30(34(42)39-19-17-38(18-20-39)24-27-10-7-6-8-11-27)37-33(32(29)31(40)15-21-41)28-13-9-12-26(22-28)14-16-36(4,5)43/h6-13,22-23,31,41,43H,15,17-21,24-25H2,1-5H3/t31-,45-/m0/s1
• InChIKey: INBMJYLUGASSBV-LPCUMCRCSA-N
• XLogP: 4.53
• TPSA: 97.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.84
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone?

The IUPAC name of (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone (CID 134830095) is (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone.

What is the SMILES notation for (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone?

The canonical SMILES for (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone is CC(C)(O)C#Cc1cccc(-c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1.

What is the InChIKey of (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone?

The InChIKey is INBMJYLUGASSBV-LPCUMCRCSA-N. The full InChI is InChI=1S/C36H44N4O4S/c1-35(2,3)45(44)40-25-29-23-30(34(42)39-19-17-38(18-20-39)24-27-10-7-6-8-11-27)37-33(32(29)31(40)15-21-41)28-13-9-12-26(22-28)14-16-36(4,5)43/h6-13,22-23,31,41,43H,15,17-21,24-25H2,1-5H3/t31-,45-/m0/s1.

What are the key properties of (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone?

(4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 628.84 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperazin-1-yl)-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 134830095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).