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

C25H33BrN4O3S — CID 51361564

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

[(3S)-4-(3-bromophenyl)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 51361564) has the molecular formula C25H33BrN4O3S and a molecular weight of 549.54 g/mol. Its IUPAC name is [(3S)-4-(3-bromophenyl)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-4-(3-bromophenyl)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 51361564
• Molecular Formula: C25H33BrN4O3S
• Molecular Weight: 549.54 g/mol
• Exact Mass: 548.15
• IUPAC Name: [(3S)-4-(3-bromophenyl)-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(Br)c4)n2)[C@H](CCO)N(S(=O)C(C)(C)C)C3)CC1
• InChI: InChI=1S/C25H33BrN4O3S/c1-25(2,3)34(33)30-16-18-15-20(24(32)29-11-9-28(4)10-12-29)27-23(22(18)21(30)8-13-31)17-6-5-7-19(26)14-17/h5-7,14-15,21,31H,8-13,16H2,1-4H3/t21-,34?/m0/s1
• InChIKey: LJRCCVDJIPBGAB-WABSOPGISA-N
• XLogP: 3.60
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3S)-4-(3-bromophenyl)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 51361564) is [(3S)-4-(3-bromophenyl)-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 [(3S)-4-(3-bromophenyl)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [(3S)-4-(3-bromophenyl)-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(Br)c4)n2)[C@H](CCO)N(S(=O)C(C)(C)C)C3)CC1.

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

The InChIKey is LJRCCVDJIPBGAB-WABSOPGISA-N. The full InChI is InChI=1S/C25H33BrN4O3S/c1-25(2,3)34(33)30-16-18-15-20(24(32)29-11-9-28(4)10-12-29)27-23(22(18)21(30)8-13-31)17-6-5-7-19(26)14-17/h5-7,14-15,21,31H,8-13,16H2,1-4H3/t21-,34?/m0/s1.

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

[(3S)-4-(3-bromophenyl)-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 549.54 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-(3-bromophenyl)-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 51361564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).