3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

C26H30ClN7O2 — CID 28607026

About 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 28607026) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 28607026
• Molecular Formula: C26H30ClN7O2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.21
• IUPAC Name: 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1
• InChI: InChI=1S/C26H30ClN7O2/c1-17-7-8-20(27)16-22(17)32-9-11-33(12-10-32)24(25-29-30-31-34(25)13-14-36-3)21-15-19-6-4-5-18(2)23(19)28-26(21)35/h4-8,15-16,24H,9-14H2,1-3H3,(H,28,35)/t24-/m1/s1
• InChIKey: BQDUYGNCGDRIFZ-XMMPIXPASA-N
• XLogP: 3.34
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 28607026) is 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is COCCn1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cc(Cl)ccc2C)CC1.

What is the InChIKey of 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is BQDUYGNCGDRIFZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30ClN7O2/c1-17-7-8-20(27)16-22(17)32-9-11-33(12-10-32)24(25-29-30-31-34(25)13-14-36-3)21-15-19-6-4-5-18(2)23(19)28-26(21)35/h4-8,15-16,24H,9-14H2,1-3H3,(H,28,35)/t24-/m1/s1.

What are the key properties of 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 508.03 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28607026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).