3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

C31H33N7O — CID 1145628

About 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 1145628) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1145628
• Molecular Formula: C31H33N7O
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.27
• IUPAC Name: 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)cc2c1
• InChI: InChI=1S/C31H33N7O/c1-22-17-23(2)28-26(18-22)19-27(31(39)32-28)29(30-33-34-35-38(30)21-25-11-7-4-8-12-25)37-15-13-36(14-16-37)20-24-9-5-3-6-10-24/h3-12,17-19,29H,13-16,20-21H2,1-2H3,(H,32,39)/t29-/m1/s1
• InChIKey: KRPVEAVLPYHFNE-GDLZYMKVSA-N
• XLogP: 4.09
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 1145628) is 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(Cc4ccccc4)CC3)cc2c1.

What is the InChIKey of 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is KRPVEAVLPYHFNE-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H33N7O/c1-22-17-23(2)28-26(18-22)19-27(31(39)32-28)29(30-33-34-35-38(30)21-25-11-7-4-8-12-25)37-15-13-36(14-16-37)20-24-9-5-3-6-10-24/h3-12,17-19,29H,13-16,20-21H2,1-2H3,(H,32,39)/t29-/m1/s1.

What are the key properties of 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 519.65 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1145628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).