ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate

C26H34N6O5 — CID 1464875

About ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate

ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate (PubChem CID 1464875) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
• PubChem CID: 1464875
• Molecular Formula: C26H34N6O5
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.26
• IUPAC Name: ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1
• InChI: InChI=1S/C26H34N6O5/c1-3-21(25-28-29-30-32(25)16-24(33)35-4-2)31(19-8-6-5-7-9-19)15-18-12-17-13-22-23(37-11-10-36-22)14-20(17)27-26(18)34/h12-14,19,21H,3-11,15-16H2,1-2H3,(H,27,34)/t21-/m1/s1
• InChIKey: KSWPEBACKVVRHZ-OAQYLSRUSA-N
• XLogP: 3.13
• TPSA: 124.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate (CID 1464875) is ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1[C@@H](CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1.

What is the InChIKey of ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

The InChIKey is KSWPEBACKVVRHZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-3-21(25-28-29-30-32(25)16-24(33)35-4-2)31(19-8-6-5-7-9-19)15-18-12-17-13-22-23(37-11-10-36-22)14-20(17)27-26(18)34/h12-14,19,21H,3-11,15-16H2,1-2H3,(H,27,34)/t21-/m1/s1.

What are the key properties of ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate?

ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate has a molecular weight of 510.60 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(1R)-1-[cyclohexyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]amino]propyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 1464875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).