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

C28H31N3O5S — CID 137391110

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

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-butylsulfinyl-3-(2-hydroxyethyl)-4-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 137391110) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-butylsulfinyl-3-(2-hydroxyethyl)-4-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-butylsulfinyl-3-(2-hydroxyethyl)-4-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 137391110
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-butylsulfinyl-3-(2-hydroxyethyl)-4-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: CCCCS(=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3ccccc3)c2[C@H]1CCO
• InChI: InChI=1S/C28H31N3O5S/c1-2-3-13-37(34)31-17-21-15-22(28(33)29-16-19-9-10-24-25(14-19)36-18-35-24)30-27(20-7-5-4-6-8-20)26(21)23(31)11-12-32/h4-10,14-15,23,32H,2-3,11-13,16-18H2,1H3,(H,29,33)/t23-,37?/m1/s1
• InChIKey: PCUGBODTPDPEDL-FIPDIQNESA-N
• XLogP: 4.11
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.11
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)-2-butylsulfinyl-3-(2-hydroxyethyl)-4-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?

The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-butylsulfinyl-3-(2-hydroxyethyl)-4-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 137391110) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-butylsulfinyl-3-(2-hydroxyethyl)-4-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

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

The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-butylsulfinyl-3-(2-hydroxyethyl)-4-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CCCCS(=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3ccccc3)c2[C@H]1CCO.

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

The InChIKey is PCUGBODTPDPEDL-FIPDIQNESA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-2-3-13-37(34)31-17-21-15-22(28(33)29-16-19-9-10-24-25(14-19)36-18-35-24)30-27(20-7-5-4-6-8-20)26(21)23(31)11-12-32/h4-10,14-15,23,32H,2-3,11-13,16-18H2,1H3,(H,29,33)/t23-,37?/m1/s1.

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

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-butylsulfinyl-3-(2-hydroxyethyl)-4-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 4.11, 10 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)-2-butylsulfinyl-3-(2-hydroxyethyl)-4-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 137391110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).