3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one

C29H35N3O2 — CID 110074411

About 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one

3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one (PubChem CID 110074411) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
• PubChem CID: 110074411
• Molecular Formula: C29H35N3O2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.27
• IUPAC Name: 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc3ncccc3c2)Cc2ccccc21
• InChI: InChI=1S/C29H35N3O2/c1-22(2)19-28(33)32-18-9-5-3-4-8-17-31(21-25-11-6-7-13-27(25)32)29(34)24-14-15-26-23(20-24)12-10-16-30-26/h6-7,10-16,20,22H,3-5,8-9,17-19,21H2,1-2H3
• InChIKey: XBFCWERHXQOIKL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 53.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one (CID 110074411) is 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one is CC(C)CC(=O)N1CCCCCCCN(C(=O)c2ccc3ncccc3c2)Cc2ccccc21.

What is the InChIKey of 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?

The InChIKey is XBFCWERHXQOIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-22(2)19-28(33)32-18-9-5-3-4-8-17-31(21-25-11-6-7-13-27(25)32)29(34)24-14-15-26-23(20-24)12-10-16-30-26/h6-7,10-16,20,22H,3-5,8-9,17-19,21H2,1-2H3.

What are the key properties of 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?

3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one has a molecular weight of 457.62 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one is sourced from PubChem (CID 110074411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).