3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

C28H30N6OS — CID 1465196

About 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1465196) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1465196
• Molecular Formula: C28H30N6OS
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.22
• IUPAC Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
• InChI: InChI=1S/C28H30N6OS/c1-4-25(27-30-31-32-34(27)16-21-9-6-5-7-10-21)33(18-24-11-8-14-36-24)17-23-15-22-13-12-19(2)20(3)26(22)29-28(23)35/h5-15,25H,4,16-18H2,1-3H3,(H,29,35)/t25-/m0/s1
• InChIKey: DVYREOGBKKVIEM-VWLOTQADSA-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-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1465196) is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.

What is the InChIKey of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is DVYREOGBKKVIEM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-4-25(27-30-31-32-34(27)16-21-9-6-5-7-10-21)33(18-24-11-8-14-36-24)17-23-15-22-13-12-19(2)20(3)26(22)29-28(23)35/h5-15,25H,4,16-18H2,1-3H3,(H,29,35)/t25-/m0/s1.

What are the key properties of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-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-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1465196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).