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

C35H37N3O6S — CID 134830139

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

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 134830139) has the molecular formula C35H37N3O6S and a molecular weight of 627.76 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 134830139
• Molecular Formula: C35H37N3O6S
• Molecular Weight: 627.76 g/mol
• Exact Mass: 627.24
• IUPAC Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: COc1cccc(-c2cccc(-c3nc(C(=O)NCc4ccc5c(c4)OCO5)cc4c3[C@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)c1
• InChI: InChI=1S/C35H37N3O6S/c1-35(2,3)45(41)38-20-26-18-28(34(40)36-19-22-11-12-30-31(15-22)44-21-43-30)37-33(32(26)29(38)13-14-39)25-9-5-7-23(16-25)24-8-6-10-27(17-24)42-4/h5-12,15-18,29,39H,13-14,19-21H2,1-4H3,(H,36,40)/t29-,45-/m0/s1
• InChIKey: FSGNWCJHZCLHPN-LSXWMESBSA-N
• XLogP: 5.78
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.76
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 134830139) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

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

The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is COc1cccc(-c2cccc(-c3nc(C(=O)NCc4ccc5c(c4)OCO5)cc4c3[C@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)c1.

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

The InChIKey is FSGNWCJHZCLHPN-LSXWMESBSA-N. The full InChI is InChI=1S/C35H37N3O6S/c1-35(2,3)45(41)38-20-26-18-28(34(40)36-19-22-11-12-30-31(15-22)44-21-43-30)37-33(32(26)29(38)13-14-39)25-9-5-7-23(16-25)24-8-6-10-27(17-24)42-4/h5-12,15-18,29,39H,13-14,19-21H2,1-4H3,(H,36,40)/t29-,45-/m0/s1.

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

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 627.76 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 134830139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).