(1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H25N5O2S — CID 175641612

About (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175641612) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 175641612
• Molecular Formula: C22H25N5O2S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.17
• IUPAC Name: (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CN(Cc1cccs1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cnc[nH]2)C1
• InChI: InChI=1S/C22H25N5O2S/c1-25(13-18-3-2-6-30-18)11-16-4-5-20-17-7-15(10-27(20)21(16)28)9-26(12-17)22(29)19-8-23-14-24-19/h2-6,8,14-15,17H,7,9-13H2,1H3,(H,23,24)/t15-,17+/m0/s1
• InChIKey: RRNHEUMGHGLQKJ-DOTOQJQBSA-N
• XLogP: 2.52
• TPSA: 74.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175641612) is (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(Cc1cccs1)Cc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cnc[nH]2)C1.

What is the InChIKey of (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is RRNHEUMGHGLQKJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-25(13-18-3-2-6-30-18)11-16-4-5-20-17-7-15(10-27(20)21(16)28)9-26(12-17)22(29)19-8-23-14-24-19/h2-6,8,14-15,17H,7,9-13H2,1H3,(H,23,24)/t15-,17+/m0/s1.

What are the key properties of (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 423.54 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(1H-imidazole-5-carbonyl)-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175641612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).