[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone

C33H38N4O4S — CID 51361349

About [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone

[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 51361349) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 51361349
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5cc6ccccc6o5)c4)n2)[C@@H](CCO)N(S(=O)C(C)(C)C)C3)CC1
• InChI: InChI=1S/C33H38N4O4S/c1-33(2,3)42(40)37-21-25-19-26(32(39)36-15-13-35(4)14-16-36)34-31(30(25)27(37)12-17-38)24-10-7-9-22(18-24)29-20-23-8-5-6-11-28(23)41-29/h5-11,18-20,27,38H,12-17,21H2,1-4H3/t27-,42?/m1/s1
• InChIKey: DNBZDJKFUCDOIB-IJEDNORESA-N
• XLogP: 5.25
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 51361349) is [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3c(c(-c4cccc(-c5cc6ccccc6o5)c4)n2)[C@@H](CCO)N(S(=O)C(C)(C)C)C3)CC1.

What is the InChIKey of [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is DNBZDJKFUCDOIB-IJEDNORESA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-33(2,3)42(40)37-21-25-19-26(32(39)36-15-13-35(4)14-16-36)34-31(30(25)27(37)12-17-38)24-10-7-9-22(18-24)29-20-23-8-5-6-11-28(23)41-29/h5-11,18-20,27,38H,12-17,21H2,1-4H3/t27-,42?/m1/s1.

What are the key properties of [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone?

[(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 586.76 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[3-(1-benzofuran-2-yl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 51361349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).