2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C26H26BrN5O4 — CID 146630491

About 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630491) has the molecular formula C26H26BrN5O4 and a molecular weight of 552.43 g/mol. Its IUPAC name is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• PubChem CID: 146630491
• Molecular Formula: C26H26BrN5O4
• Molecular Weight: 552.43 g/mol
• Exact Mass: 551.12
• IUPAC Name: 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• SMILES: C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(ccnc4OC)C3)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C26H26BrN5O4/c1-3-24(34)32-12-18(13-32)29-23(33)15-31-14-21(20-10-17(27)4-5-22(20)31)26(35)30-9-7-19-16(11-30)6-8-28-25(19)36-2/h3-6,8,10,14,18H,1,7,9,11-13,15H2,2H3,(H,29,33)
• InChIKey: TYXLIOCPULHPGV-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.43
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The IUPAC name of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630491) is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

What is the SMILES notation for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The canonical SMILES for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(ccnc4OC)C3)c3cc(Br)ccc32)C1.

What is the InChIKey of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The InChIKey is TYXLIOCPULHPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O4/c1-3-24(34)32-12-18(13-32)29-23(33)15-31-14-21(20-10-17(27)4-5-22(20)31)26(35)30-9-7-19-16(11-30)6-8-28-25(19)36-2/h3-6,8,10,14,18H,1,7,9,11-13,15H2,2H3,(H,29,33).

What are the key properties of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 552.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-2,6-naphthyridine-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).