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

C30H30ClN7O — CID 1158410

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

3-[(R)-(1-benzyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1158410) has the molecular formula C30H30ClN7O and a molecular weight of 540.07 g/mol. Its IUPAC name is 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 1158410
• Molecular Formula: C30H30ClN7O
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.22
• IUPAC Name: 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc(Cl)cc1N1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1
• InChI: InChI=1S/C30H30ClN7O/c1-20-11-12-24(31)18-26(20)36-13-15-37(16-14-36)28(25-17-23-10-6-7-21(2)27(23)32-30(25)39)29-33-34-35-38(29)19-22-8-4-3-5-9-22/h3-12,17-18,28H,13-16,19H2,1-2H3,(H,32,39)/t28-/m1/s1
• InChIKey: CXXCIBYSPFTDEX-MUUNZHRXSA-N
• XLogP: 4.74
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 1158410) is 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1ccc(Cl)cc1N1CCN([C@H](c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1.

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

The InChIKey is CXXCIBYSPFTDEX-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H30ClN7O/c1-20-11-12-24(31)18-26(20)36-13-15-37(16-14-36)28(25-17-23-10-6-7-21(2)27(23)32-30(25)39)29-33-34-35-38(29)19-22-8-4-3-5-9-22/h3-12,17-18,28H,13-16,19H2,1-2H3,(H,32,39)/t28-/m1/s1.

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

3-[(R)-(1-benzyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 540.07 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-benzyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1158410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).