(3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C28H30BrN3O5S — CID 130230188

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 130230188) has the molecular formula C28H30BrN3O5S and a molecular weight of 600.54 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 130230188
• Molecular Formula: C28H30BrN3O5S
• Molecular Weight: 600.54 g/mol
• Exact Mass: 599.11
• IUPAC Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(Br)c3)c2[C@H]1CCO
• InChI: InChI=1S/C28H30BrN3O5S/c1-28(2,3)38(35)32-15-19-13-21(27(34)30-14-17-7-8-23-24(11-17)37-16-36-23)31-26(25(19)22(32)9-10-33)18-5-4-6-20(29)12-18/h4-8,11-13,22,33H,9-10,14-16H2,1-3H3,(H,30,34)/t22-,38-/m1/s1
• InChIKey: FJNVDBCTHSCIEV-IMISRGLISA-N
• XLogP: 4.87
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.54
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 130230188) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(Br)c3)c2[C@H]1CCO.

What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The InChIKey is FJNVDBCTHSCIEV-IMISRGLISA-N. The full InChI is InChI=1S/C28H30BrN3O5S/c1-28(2,3)38(35)32-15-19-13-21(27(34)30-14-17-7-8-23-24(11-17)37-16-36-23)31-26(25(19)22(32)9-10-33)18-5-4-6-20(29)12-18/h4-8,11-13,22,33H,9-10,14-16H2,1-3H3,(H,30,34)/t22-,38-/m1/s1.

What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 600.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 130230188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).