1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid

C30H24BrN5O5 — CID 90316179

About 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid

1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid (PubChem CID 90316179) has the molecular formula C30H24BrN5O5 and a molecular weight of 614.46 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid
• PubChem CID: 90316179
• Molecular Formula: C30H24BrN5O5
• Molecular Weight: 614.46 g/mol
• Exact Mass: 613.10
• IUPAC Name: 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid
• SMILES: O=C(NNBr)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3)c(O)c2)nc2ccncc12
• InChI: InChI=1S/C30H24BrN5O5/c31-35-34-28(38)22-16-25(33-24-12-13-32-17-23(22)24)21-11-10-19(27(37)15-21)7-4-18-5-8-20(9-6-18)29(39)36-14-2-1-3-26(36)30(40)41/h5-6,8-13,15-17,26,35,37H,1-3,14H2,(H,34,38)(H,40,41)
• InChIKey: UTIGRNXNGVCWFO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 144.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.46
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid (CID 90316179) is 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid is O=C(NNBr)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3)c(O)c2)nc2ccncc12.

What is the InChIKey of 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid?

The InChIKey is UTIGRNXNGVCWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN5O5/c31-35-34-28(38)22-16-25(33-24-12-13-32-17-23(22)24)21-11-10-19(27(37)15-21)7-4-18-5-8-20(9-6-18)29(39)36-14-2-1-3-26(36)30(40)41/h5-6,8-13,15-17,26,35,37H,1-3,14H2,(H,34,38)(H,40,41).

What are the key properties of 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid?

1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 614.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[4-[(bromoamino)carbamoyl]-1,6-naphthyridin-2-yl]-2-hydroxyphenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 90316179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).