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

C33H34N4O5S — CID 54649367

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

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 54649367) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• PubChem CID: 54649367
• Molecular Formula: C33H34N4O5S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.22
• IUPAC Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
• SMILES: CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO
• InChI: InChI=1S/C33H34N4O5S/c1-33(2,3)43(40)37-19-25-16-26(32(39)35-17-21-9-10-28-29(14-21)42-20-41-28)36-31(30(25)27(37)11-13-38)23-7-4-6-22(15-23)24-8-5-12-34-18-24/h4-10,12,14-16,18,27,38H,11,13,17,19-20H2,1-3H3,(H,35,39)/t27-,43-/m1/s1
• InChIKey: JSQFWOWYOCZIMF-ACXULAKISA-N
• XLogP: 5.17
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 54649367) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

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

The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4cccnc4)c3)c2[C@H]1CCO.

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

The InChIKey is JSQFWOWYOCZIMF-ACXULAKISA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-33(2,3)43(40)37-19-25-16-26(32(39)35-17-21-9-10-28-29(14-21)42-20-41-28)36-31(30(25)27(37)11-13-38)23-7-4-6-22(15-23)24-8-5-12-34-18-24/h4-10,12,14-16,18,27,38H,11,13,17,19-20H2,1-3H3,(H,35,39)/t27-,43-/m1/s1.

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

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 54649367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).