4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride

C26H32ClN7O4 — CID 170430039

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

4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 170430039) has the molecular formula C26H32ClN7O4 and a molecular weight of 542.04 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride
• PubChem CID: 170430039
• Molecular Formula: C26H32ClN7O4
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.22
• IUPAC Name: 4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride
• SMILES: CCOc1cc(-c2ccc(N3CCC(NC(=O)C(C)(C)C)(C(=O)O)CC3)nc2)c2c3cn[nH]c3nn2c1.Cl
• InChI: InChI=1S/C26H31N7O4.ClH/c1-5-37-17-12-18(21-19-14-28-30-22(19)31-33(21)15-17)16-6-7-20(27-13-16)32-10-8-26(9-11-32,24(35)36)29-23(34)25(2,3)4;/h6-7,12-15H,5,8-11H2,1-4H3,(H,29,34)(H,30,31)(H,35,36);1H
• InChIKey: XLGMWMHDHIMZGB-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 137.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride (CID 170430039) is 4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride.

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

The canonical SMILES for 4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride is CCOc1cc(-c2ccc(N3CCC(NC(=O)C(C)(C)C)(C(=O)O)CC3)nc2)c2c3cn[nH]c3nn2c1.Cl.

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

The InChIKey is XLGMWMHDHIMZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4.ClH/c1-5-37-17-12-18(21-19-14-28-30-22(19)31-33(21)15-17)16-6-7-20(27-13-16)32-10-8-26(9-11-32,24(35)36)29-23(34)25(2,3)4;/h6-7,12-15H,5,8-11H2,1-4H3,(H,29,34)(H,30,31)(H,35,36);1H.

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

4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 542.04 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 170430039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).