3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one

C28H32ClN7O2 — CID 3183305

About 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one

3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 3183305) has the molecular formula C28H32ClN7O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 3183305
• Molecular Formula: C28H32ClN7O2
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.23
• IUPAC Name: 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C28H32ClN7O2/c1-18-7-9-20(29)16-25(18)34-11-13-35(14-12-34)26(27-31-32-33-36(27)21-5-3-4-6-21)23-15-19-8-10-22(38-2)17-24(19)30-28(23)37/h7-10,15-17,21,26H,3-6,11-14H2,1-2H3,(H,30,37)
• InChIKey: DRGTVWCJSAIBCB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (CID 3183305) is 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is DRGTVWCJSAIBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c1-18-7-9-20(29)16-25(18)34-11-13-35(14-12-34)26(27-31-32-33-36(27)21-5-3-4-6-21)23-15-19-8-10-22(38-2)17-24(19)30-28(23)37/h7-10,15-17,21,26H,3-6,11-14H2,1-2H3,(H,30,37).

What are the key properties of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?

3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 534.06 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3183305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).