N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide

C30H29BrN4O5 — CID 142850775

About N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide

N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide (PubChem CID 142850775) has the molecular formula C30H29BrN4O5 and a molecular weight of 605.49 g/mol. Its IUPAC name is N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide
• PubChem CID: 142850775
• Molecular Formula: C30H29BrN4O5
• Molecular Weight: 605.49 g/mol
• Exact Mass: 604.13
• IUPAC Name: N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide
• SMILES: Nc1ccc(C(=O)N2CC(=O)[C@@H]3C2CCCN3C(=O)C(Cc2ccc(O)cc2)NC(=O)c2cccc(Br)c2)cc1
• InChI: InChI=1S/C30H29BrN4O5/c31-21-4-1-3-20(16-21)28(38)33-24(15-18-6-12-23(36)13-7-18)30(40)34-14-2-5-25-27(34)26(37)17-35(25)29(39)19-8-10-22(32)11-9-19/h1,3-4,6-13,16,24-25,27,36H,2,5,14-15,17,32H2,(H,33,38)/t24?,25?,27-/m0/s1
• InChIKey: WGVNZTKTBUMKJR-ONJSCSTBSA-N
• XLogP: 3.16
• TPSA: 133.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.49
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The IUPAC name of N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide (CID 142850775) is N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide.

What is the SMILES notation for N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The canonical SMILES for N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide is Nc1ccc(C(=O)N2CC(=O)[C@@H]3C2CCCN3C(=O)C(Cc2ccc(O)cc2)NC(=O)c2cccc(Br)c2)cc1.

What is the InChIKey of N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The InChIKey is WGVNZTKTBUMKJR-ONJSCSTBSA-N. The full InChI is InChI=1S/C30H29BrN4O5/c31-21-4-1-3-20(16-21)28(38)33-24(15-18-6-12-23(36)13-7-18)30(40)34-14-2-5-25-27(34)26(37)17-35(25)29(39)19-8-10-22(32)11-9-19/h1,3-4,6-13,16,24-25,27,36H,2,5,14-15,17,32H2,(H,33,38)/t24?,25?,27-/m0/s1.

What are the key properties of N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide has a molecular weight of 605.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS)-1-(4-aminobenzoyl)-3-oxo-2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide is sourced from PubChem (CID 142850775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).