3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C28H30N6OS — CID 3199887

About 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3199887) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 3199887
• Molecular Formula: C28H30N6OS
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.22
• IUPAC Name: 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
• InChI: InChI=1S/C28H30N6OS/c1-4-26(27-30-31-32-34(27)16-21-9-6-5-7-10-21)33(18-23-11-8-12-36-23)17-22-15-24-20(3)13-19(2)14-25(24)29-28(22)35/h5-15,26H,4,16-18H2,1-3H3,(H,29,35)
• InChIKey: GOKUCSOTGGARAK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3199887) is 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O.

What is the InChIKey of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The InChIKey is GOKUCSOTGGARAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-4-26(27-30-31-32-34(27)16-21-9-6-5-7-10-21)33(18-23-11-8-12-36-23)17-22-15-24-20(3)13-19(2)14-25(24)29-28(22)35/h5-15,26H,4,16-18H2,1-3H3,(H,29,35).

What are the key properties of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?

3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 498.66 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3199887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).