(1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H26N2O2S — CID 9420063

About (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 9420063) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 9420063
• Molecular Formula: C22H26N2O2S
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.17
• IUPAC Name: (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1c(C3CCCCC3)ccc(=O)n1C2
• InChI: InChI=1S/C22H26N2O2S/c25-20-9-8-18(16-5-2-1-3-6-16)21-17-11-15(13-24(20)21)12-23(14-17)22(26)19-7-4-10-27-19/h4,7-10,15-17H,1-3,5-6,11-14H2/t15-,17+/m0/s1
• InChIKey: MLGZTVKHTJQEHQ-DOTOQJQBSA-N
• XLogP: 4.22
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 9420063) is (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1c(C3CCCCC3)ccc(=O)n1C2.

What is the InChIKey of (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is MLGZTVKHTJQEHQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-20-9-8-18(16-5-2-1-3-6-16)21-17-11-15(13-24(20)21)12-23(14-17)22(26)19-7-4-10-27-19/h4,7-10,15-17H,1-3,5-6,11-14H2/t15-,17+/m0/s1.

What are the key properties of (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 382.53 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-3-cyclohexyl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 9420063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).