4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C24H28ClN5O — CID 90043177

About 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 90043177) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
• PubChem CID: 90043177
• Molecular Formula: C24H28ClN5O
• Molecular Weight: 437.98 g/mol
• Exact Mass: 437.20
• IUPAC Name: 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
• SMILES: COCC1(c2nc3c(c(-c4cccc(Cl)c4)c2-c2nn[nH]n2)CCCCC3)CCCC1
• InChI: InChI=1S/C24H28ClN5O/c1-31-15-24(12-5-6-13-24)22-21(23-27-29-30-28-23)20(16-8-7-9-17(25)14-16)18-10-3-2-4-11-19(18)26-22/h7-9,14H,2-6,10-13,15H2,1H3,(H,27,28,29,30)
• InChIKey: OZVJPHIWEUAMIC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.98
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?

The IUPAC name of 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 90043177) is 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

What is the SMILES notation for 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?

The canonical SMILES for 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is COCC1(c2nc3c(c(-c4cccc(Cl)c4)c2-c2nn[nH]n2)CCCCC3)CCCC1.

What is the InChIKey of 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?

The InChIKey is OZVJPHIWEUAMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O/c1-31-15-24(12-5-6-13-24)22-21(23-27-29-30-28-23)20(16-8-7-9-17(25)14-16)18-10-3-2-4-11-19(18)26-22/h7-9,14H,2-6,10-13,15H2,1H3,(H,27,28,29,30).

What are the key properties of 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?

4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 437.98 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 90043177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).