2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid

C24H27N7O3 — CID 174236066

About 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid

2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid (PubChem CID 174236066) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid
• PubChem CID: 174236066
• Molecular Formula: C24H27N7O3
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.22
• IUPAC Name: 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid
• SMILES: CCOc1cc(-c2ccc(N3CCC4(CCCCN4C(=O)O)C3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C24H27N7O3/c1-2-34-17-11-18(21-19-13-26-27-22(19)28-31(21)14-17)16-5-6-20(25-12-16)29-10-8-24(15-29)7-3-4-9-30(24)23(32)33/h5-6,11-14H,2-4,7-10,15H2,1H3,(H,27,28)(H,32,33)
• InChIKey: OUVGLHVKDQKPHN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 111.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid?

The IUPAC name of 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid (CID 174236066) is 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid.

What is the SMILES notation for 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid?

The canonical SMILES for 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid is CCOc1cc(-c2ccc(N3CCC4(CCCCN4C(=O)O)C3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid?

The InChIKey is OUVGLHVKDQKPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-2-34-17-11-18(21-19-13-26-27-22(19)28-31(21)14-17)16-5-6-20(25-12-16)29-10-8-24(15-29)7-3-4-9-30(24)23(32)33/h5-6,11-14H,2-4,7-10,15H2,1H3,(H,27,28)(H,32,33).

What are the key properties of 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid?

2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid has a molecular weight of 461.53 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid is sourced from PubChem (CID 174236066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).