3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C28H34ClN7O — CID 28607465

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 28607465) has the molecular formula C28H34ClN7O and a molecular weight of 520.08 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 28607465
• Molecular Formula: C28H34ClN7O
• Molecular Weight: 520.08 g/mol
• Exact Mass: 519.25
• IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc(Cl)cc4)CC3)cc2c1
• InChI: InChI=1S/C28H34ClN7O/c1-18-14-19(2)24-21(15-18)16-23(27(37)30-24)25(26-31-32-33-36(26)28(3,4)5)35-12-10-34(11-13-35)17-20-6-8-22(29)9-7-20/h6-9,14-16,25H,10-13,17H2,1-5H3,(H,30,37)/t25-/m0/s1
• InChIKey: QJWGZICJWCXKMU-VWLOTQADSA-N
• XLogP: 4.45
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.08
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 28607465) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(Cc4ccc(Cl)cc4)CC3)cc2c1.

What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is QJWGZICJWCXKMU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34ClN7O/c1-18-14-19(2)24-21(15-18)16-23(27(37)30-24)25(26-31-32-33-36(26)28(3,4)5)35-12-10-34(11-13-35)17-20-6-8-22(29)9-7-20/h6-9,14-16,25H,10-13,17H2,1-5H3,(H,30,37)/t25-/m0/s1.

What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 520.08 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 28607465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).