ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate

C30H34ClN5O6 — CID 69348316

About ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate

ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate (PubChem CID 69348316) has the molecular formula C30H34ClN5O6 and a molecular weight of 596.08 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate
• PubChem CID: 69348316
• Molecular Formula: C30H34ClN5O6
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.22
• IUPAC Name: ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C(=O)N2CC(=O)N(Cc3nnc(CCN4CCCCC4)o3)Cc3ccccc32)c(Cl)c1
• InChI: InChI=1S/C30H34ClN5O6/c1-2-40-29(38)20-41-22-10-11-23(24(31)16-22)30(39)36-19-28(37)35(17-21-8-4-5-9-25(21)36)18-27-33-32-26(42-27)12-15-34-13-6-3-7-14-34/h4-5,8-11,16H,2-3,6-7,12-15,17-20H2,1H3
• InChIKey: VTRRTJITUIITBF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 118.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate (CID 69348316) is ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)N2CC(=O)N(Cc3nnc(CCN4CCCCC4)o3)Cc3ccccc32)c(Cl)c1.

What is the InChIKey of ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate?

The InChIKey is VTRRTJITUIITBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O6/c1-2-40-29(38)20-41-22-10-11-23(24(31)16-22)30(39)36-19-28(37)35(17-21-8-4-5-9-25(21)36)18-27-33-32-26(42-27)12-15-34-13-6-3-7-14-34/h4-5,8-11,16H,2-3,6-7,12-15,17-20H2,1H3.

What are the key properties of ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate?

ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate has a molecular weight of 596.08 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate is sourced from PubChem (CID 69348316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).