2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one

C22H25N3O2S — CID 175644757

About 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one

2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 175644757) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 175644757
• Molecular Formula: C22H25N3O2S
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.17
• IUPAC Name: 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: O=C(c1scc2c1CCCC2)N1CCC2(CCN(Cc3ccccn3)C2=O)C1
• InChI: InChI=1S/C22H25N3O2S/c26-20(19-18-7-2-1-5-16(18)14-28-19)25-12-9-22(15-25)8-11-24(21(22)27)13-17-6-3-4-10-23-17/h3-4,6,10,14H,1-2,5,7-9,11-13,15H2
• InChIKey: UPIZNZWSHPOQDN-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 53.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 175644757) is 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one is O=C(c1scc2c1CCCC2)N1CCC2(CCN(Cc3ccccn3)C2=O)C1.

What is the InChIKey of 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is UPIZNZWSHPOQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-20(19-18-7-2-1-5-16(18)14-28-19)25-12-9-22(15-25)8-11-24(21(22)27)13-17-6-3-4-10-23-17/h3-4,6,10,14H,1-2,5,7-9,11-13,15H2.

What are the key properties of 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?

2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 395.53 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyridin-2-ylmethyl)-7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 175644757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).