(1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H21N3OS — CID 28990637

About (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 28990637) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 28990637
• Molecular Formula: C21H21N3OS
• Molecular Weight: 363.49 g/mol
• Exact Mass: 363.14
• IUPAC Name: (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2cccnc2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cccs2)C1
• InChI: InChI=1S/C21H21N3OS/c25-21-19(16-3-1-7-22-10-16)5-6-20-17-9-15(12-24(20)21)11-23(13-17)14-18-4-2-8-26-18/h1-8,10,15,17H,9,11-14H2/t15-,17+/m0/s1
• InChIKey: ZJMKGOQLIVQGIR-DOTOQJQBSA-N
• XLogP: 3.59
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.49
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 28990637) is (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cccnc2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cccs2)C1.

What is the InChIKey of (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ZJMKGOQLIVQGIR-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H21N3OS/c25-21-19(16-3-1-7-22-10-16)5-6-20-17-9-15(12-24(20)21)11-23(13-17)14-18-4-2-8-26-18/h1-8,10,15,17H,9,11-14H2/t15-,17+/m0/s1.

What are the key properties of (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 363.49 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-pyridin-3-yl-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 28990637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).