N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide

C29H28N4O2 — CID 163069772

About N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide

N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide (PubChem CID 163069772) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
• PubChem CID: 163069772
• Molecular Formula: C29H28N4O2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.22
• IUPAC Name: N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(Cc3cnc4ccccc4c3)C2)cc1
• InChI: InChI=1S/C29H28N4O2/c1-19(34)31-25-8-6-22(7-9-25)26-10-11-28-24-13-21(17-33(28)29(26)35)16-32(18-24)15-20-12-23-4-2-3-5-27(23)30-14-20/h2-12,14,21,24H,13,15-18H2,1H3,(H,31,34)/t21-,24-/m1/s1
• InChIKey: FVTCXWMNPRDCLB-ZJSXRUAMSA-N
• XLogP: 4.64
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide (CID 163069772) is N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(Cc3cnc4ccccc4c3)C2)cc1.

What is the InChIKey of N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The InChIKey is FVTCXWMNPRDCLB-ZJSXRUAMSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-19(34)31-25-8-6-22(7-9-25)26-10-11-28-24-13-21(17-33(28)29(26)35)16-32(18-24)15-20-12-23-4-2-3-5-27(23)30-14-20/h2-12,14,21,24H,13,15-18H2,1H3,(H,31,34)/t21-,24-/m1/s1.

What are the key properties of N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide has a molecular weight of 464.57 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,9R)-6-oxo-11-(quinolin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide is sourced from PubChem (CID 163069772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).