3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

C31H40N6O5 — CID 98104247

About 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 98104247) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 98104247
• Molecular Formula: C31H40N6O5
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.31
• IUPAC Name: 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)[C@@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1
• InChI: InChI=1S/C31H40N6O5/c1-5-27(30-33-34-35-37(30)20-25-8-7-15-42-25)36(14-13-21-9-12-28(39-3)29(16-21)40-4)19-23-17-22-18-24(41-6-2)10-11-26(22)32-31(23)38/h9-12,16-18,25,27H,5-8,13-15,19-20H2,1-4H3,(H,32,38)/t25-,27+/m1/s1
• InChIKey: RHOZHLHNKWSVSU-VPUSJEBWSA-N
• XLogP: 4.31
• TPSA: 116.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 98104247) is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)[C@@H](CC)c3nnnn3C[C@H]3CCCO3)cc2c1.

What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The InChIKey is RHOZHLHNKWSVSU-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H40N6O5/c1-5-27(30-33-34-35-37(30)20-25-8-7-15-42-25)36(14-13-21-9-12-28(39-3)29(16-21)40-4)19-23-17-22-18-24(41-6-2)10-11-26(22)32-31(23)38/h9-12,16-18,25,27H,5-8,13-15,19-20H2,1-4H3,(H,32,38)/t25-,27+/m1/s1.

What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 576.70 g/mol, XLogP of 4.31, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 98104247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).