ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate

C37H40N6O4 — CID 67840848

About ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate

ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate (PubChem CID 67840848) has the molecular formula C37H40N6O4 and a molecular weight of 632.77 g/mol. Its IUPAC name is ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate
• PubChem CID: 67840848
• Molecular Formula: C37H40N6O4
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.31
• IUPAC Name: ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C1CCC2(COCc2ccccc2C(=O)OCC)CC1
• InChI: InChI=1S/C37H40N6O4/c1-3-9-33-32(22-25-14-16-26(17-15-25)29-11-7-8-13-31(29)34-38-40-41-39-34)35(44)43-37(20-18-28(19-21-37)42(33)43)24-46-23-27-10-5-6-12-30(27)36(45)47-4-2/h5-8,10-17,28H,3-4,9,18-24H2,1-2H3,(H,38,39,40,41)
• InChIKey: GNHMPIAJGUESPC-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate?

The IUPAC name of ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate (CID 67840848) is ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate.

What is the SMILES notation for ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate?

The canonical SMILES for ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate is CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C1CCC2(COCc2ccccc2C(=O)OCC)CC1.

What is the InChIKey of ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate?

The InChIKey is GNHMPIAJGUESPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O4/c1-3-9-33-32(22-25-14-16-26(17-15-25)29-11-7-8-13-31(29)34-38-40-41-39-34)35(44)43-37(20-18-28(19-21-37)42(33)43)24-46-23-27-10-5-6-12-30(27)36(45)47-4-2/h5-8,10-17,28H,3-4,9,18-24H2,1-2H3,(H,38,39,40,41).

What are the key properties of ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate?

ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate has a molecular weight of 632.77 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-oxo-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-diazatricyclo[5.2.2.02,6]undec-4-en-1-yl]methoxymethyl]benzoate is sourced from PubChem (CID 67840848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).