ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate

C28H34N6O4 — CID 3200092

About ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate

ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate (PubChem CID 3200092) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate
• PubChem CID: 3200092
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nnnc1C(CC)N(Cc1ccccc1OC)Cc1cc2c(C)ccc(C)c2[nH]c1=O
• InChI: InChI=1S/C28H34N6O4/c1-6-23(27-30-31-32-34(27)17-25(35)38-7-2)33(15-20-10-8-9-11-24(20)37-5)16-21-14-22-18(3)12-13-19(4)26(22)29-28(21)36/h8-14,23H,6-7,15-17H2,1-5H3,(H,29,36)
• InChIKey: SEZHGEBZOHINJM-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate (CID 3200092) is ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1C(CC)N(Cc1ccccc1OC)Cc1cc2c(C)ccc(C)c2[nH]c1=O.

What is the InChIKey of ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The InChIKey is SEZHGEBZOHINJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-6-23(27-30-31-32-34(27)17-25(35)38-7-2)33(15-20-10-8-9-11-24(20)37-5)16-21-14-22-18(3)12-13-19(4)26(22)29-28(21)36/h8-14,23H,6-7,15-17H2,1-5H3,(H,29,36).

What are the key properties of ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate?

ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate has a molecular weight of 518.62 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(2-methoxyphenyl)methyl]amino]propyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 3200092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).