(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C29H37N3O3 — CID 162806083

About (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162806083) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162806083
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(C1CCCCC1)N1C[C@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2
• InChI: InChI=1S/C29H37N3O3/c33-28(22-6-2-1-3-7-22)31-17-21-16-24(20-31)27-11-10-26(29(34)32(27)18-21)25-9-5-4-8-23(25)19-30-12-14-35-15-13-30/h4-5,8-11,21-22,24H,1-3,6-7,12-20H2/t21-,24-/m1/s1
• InChIKey: LQVSAFROWOYFRY-ZJSXRUAMSA-N
• XLogP: 3.87
• TPSA: 54.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162806083) is (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCCCC1)N1C[C@H]2C[C@H](C1)c1ccc(-c3ccccc3CN3CCOCC3)c(=O)n1C2.

What is the InChIKey of (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is LQVSAFROWOYFRY-ZJSXRUAMSA-N. The full InChI is InChI=1S/C29H37N3O3/c33-28(22-6-2-1-3-7-22)31-17-21-16-24(20-31)27-11-10-26(29(34)32(27)18-21)25-9-5-4-8-23(25)19-30-12-14-35-15-13-30/h4-5,8-11,21-22,24H,1-3,6-7,12-20H2/t21-,24-/m1/s1.

What are the key properties of (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 475.63 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162806083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).