3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

C27H32ClN7O — CID 3149927

About 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3149927) has the molecular formula C27H32ClN7O and a molecular weight of 506.05 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3149927
• Molecular Formula: C27H32ClN7O
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.24
• IUPAC Name: 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1
• InChI: InChI=1S/C27H32ClN7O/c1-17-6-9-22-19(14-17)15-21(26(36)29-22)24(25-30-31-32-35(25)27(3,4)5)34-12-10-33(11-13-34)23-16-20(28)8-7-18(23)2/h6-9,14-16,24H,10-13H2,1-5H3,(H,29,36)
• InChIKey: WQAKTAZOLFGDEO-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 3149927) is 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1.

What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is WQAKTAZOLFGDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O/c1-17-6-9-22-19(14-17)15-21(26(36)29-22)24(25-30-31-32-35(25)27(3,4)5)34-12-10-33(11-13-34)23-16-20(28)8-7-18(23)2/h6-9,14-16,24H,10-13H2,1-5H3,(H,29,36).

What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 506.05 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3149927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).