1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone

C33H30N4O6 — CID 53299842

About 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone

1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone (PubChem CID 53299842) has the molecular formula C33H30N4O6 and a molecular weight of 578.63 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
• PubChem CID: 53299842
• Molecular Formula: C33H30N4O6
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.22
• IUPAC Name: 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
• SMILES: O=C(c1cc2c(c(-c3cccc(-c4ccncc4)c3)n1)[C@H](CCO)N(C(=O)c1ccc3c(c1)OCO3)C2)N1CCOCC1
• InChI: InChI=1S/C33H30N4O6/c38-13-8-27-30-25(19-37(27)32(39)24-4-5-28-29(18-24)43-20-42-28)17-26(33(40)36-11-14-41-15-12-36)35-31(30)23-3-1-2-22(16-23)21-6-9-34-10-7-21/h1-7,9-10,16-18,27,38H,8,11-15,19-20H2/t27-/m0/s1
• InChIKey: UBTSBGJWQYPFBK-MHZLTWQESA-N
• XLogP: 4.09
• TPSA: 114.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone (CID 53299842) is 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone is O=C(c1cc2c(c(-c3cccc(-c4ccncc4)c3)n1)[C@H](CCO)N(C(=O)c1ccc3c(c1)OCO3)C2)N1CCOCC1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone?

The InChIKey is UBTSBGJWQYPFBK-MHZLTWQESA-N. The full InChI is InChI=1S/C33H30N4O6/c38-13-8-27-30-25(19-37(27)32(39)24-4-5-28-29(18-24)43-20-42-28)17-26(33(40)36-11-14-41-15-12-36)35-31(30)23-3-1-2-22(16-23)21-6-9-34-10-7-21/h1-7,9-10,16-18,27,38H,8,11-15,19-20H2/t27-/m0/s1.

What are the key properties of 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone?

1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone has a molecular weight of 578.63 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[(3S)-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone is sourced from PubChem (CID 53299842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).