methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C23H30ClN5O4 — CID 137486930

About methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 137486930) has the molecular formula C23H30ClN5O4 and a molecular weight of 475.98 g/mol. Its IUPAC name is methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 137486930
• Molecular Formula: C23H30ClN5O4
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.20
• IUPAC Name: methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• SMILES: COC(=O)N1Cc2cc(Cl)ccc2-n2c(C3CCN(C(=O)OC(C)(C)C)CC3)nnc2C1C
• InChI: InChI=1S/C23H30ClN5O4/c1-14-19-25-26-20(15-8-10-27(11-9-15)21(30)33-23(2,3)4)29(19)18-7-6-17(24)12-16(18)13-28(14)22(31)32-5/h6-7,12,14-15H,8-11,13H2,1-5H3
• InChIKey: SJLKEMIHJLAVQR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 89.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 137486930) is methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is COC(=O)N1Cc2cc(Cl)ccc2-n2c(C3CCN(C(=O)OC(C)(C)C)CC3)nnc2C1C.

What is the InChIKey of methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The InChIKey is SJLKEMIHJLAVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O4/c1-14-19-25-26-20(15-8-10-27(11-9-15)21(30)33-23(2,3)4)29(19)18-7-6-17(24)12-16(18)13-28(14)22(31)32-5/h6-7,12,14-15H,8-11,13H2,1-5H3.

What are the key properties of methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 475.98 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 137486930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).