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

C27H35N3O2 — CID 162882680

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

(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162882680) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-[(dimethylamino)methyl]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-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162882680
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)C2CCCCC2)C1
• InChI: InChI=1S/C27H35N3O2/c1-28(2)17-21-10-6-7-11-23(21)24-12-13-25-22-14-19(16-30(25)27(24)32)15-29(18-22)26(31)20-8-4-3-5-9-20/h6-7,10-13,19-20,22H,3-5,8-9,14-18H2,1-2H3/t19-,22-/m1/s1
• InChIKey: PAUQKVNRLVXKRX-DENIHFKCSA-N
• XLogP: 4.10
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-[(dimethylamino)methyl]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-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162882680) is (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)C2CCCCC2)C1.

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

The InChIKey is PAUQKVNRLVXKRX-DENIHFKCSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-28(2)17-21-10-6-7-11-23(21)24-12-13-25-22-14-19(16-30(25)27(24)32)15-29(18-22)26(31)20-8-4-3-5-9-20/h6-7,10-13,19-20,22H,3-5,8-9,14-18H2,1-2H3/t19-,22-/m1/s1.

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

(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 433.60 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-(cyclohexanecarbonyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162882680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).