3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

C29H32N6O2S — CID 1465204

About 3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1465204) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is 3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1465204
• Molecular Formula: C29H32N6O2S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.23
• IUPAC Name: 3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
• InChI: InChI=1S/C29H32N6O2S/c1-5-26(28-31-32-33-35(28)16-21-9-12-24(37-4)13-10-21)34(18-25-7-6-14-38-25)17-23-15-22-11-8-19(2)20(3)27(22)30-29(23)36/h6-15,26H,5,16-18H2,1-4H3,(H,30,36)/t26-/m0/s1
• InChIKey: OXKSTPHJCWPQKW-SANMLTNESA-N
• XLogP: 5.40
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1465204) is 3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-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-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is CC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.

What is the InChIKey of 3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is OXKSTPHJCWPQKW-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-5-26(28-31-32-33-35(28)16-21-9-12-24(37-4)13-10-21)34(18-25-7-6-14-38-25)17-23-15-22-11-8-19(2)20(3)27(22)30-29(23)36/h6-15,26H,5,16-18H2,1-4H3,(H,30,36)/t26-/m0/s1.

What are the key properties of 3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 528.68 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1465204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).