3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one

C24H29N7O+2 — CID 6970488

About 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 6970488) has the molecular formula C24H29N7O+2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 6970488
• Molecular Formula: C24H29N7O+2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.24
• IUPAC Name: 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)[NH+]3CC[NH+](C)CC3)c(=O)[nH]c12
• InChI: InChI=1S/C24H27N7O/c1-17-7-6-10-19-15-20(24(32)25-21(17)19)22(30-13-11-29(2)12-14-30)23-26-27-28-31(23)16-18-8-4-3-5-9-18/h3-10,15,22H,11-14,16H2,1-2H3,(H,25,32)/p+2
• InChIKey: RMYLYRWYGPEVCL-UHFFFAOYSA-P
• XLogP: -0.63
• TPSA: 85.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 6970488) is 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)[NH+]3CC[NH+](C)CC3)c(=O)[nH]c12.

What is the InChIKey of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is RMYLYRWYGPEVCL-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H27N7O/c1-17-7-6-10-19-15-20(24(32)25-21(17)19)22(30-13-11-29(2)12-14-30)23-26-27-28-31(23)16-18-8-4-3-5-9-18/h3-10,15,22H,11-14,16H2,1-2H3,(H,25,32)/p+2.

What are the key properties of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one?

3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 431.54 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 6970488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).