2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone

C26H29ClN6O2 — CID 52936134

About 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone (PubChem CID 52936134) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
• PubChem CID: 52936134
• Molecular Formula: C26H29ClN6O2
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.20
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
• SMILES: CNC1CCN(C(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3cc(OC)ccc3-n3c(C)nnc32)CC1
• InChI: InChI=1S/C26H29ClN6O2/c1-16-30-31-26-22(15-24(34)32-12-10-19(28-2)11-13-32)29-25(17-4-6-18(27)7-5-17)21-14-20(35-3)8-9-23(21)33(16)26/h4-9,14,19,22,28H,10-13,15H2,1-3H3/t22-/m0/s1
• InChIKey: JHDXZAUVXALDIT-QFIPXVFZSA-N
• XLogP: 3.73
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone (CID 52936134) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone is CNC1CCN(C(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3cc(OC)ccc3-n3c(C)nnc32)CC1.

What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone?

The InChIKey is JHDXZAUVXALDIT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-16-30-31-26-22(15-24(34)32-12-10-19(28-2)11-13-32)29-25(17-4-6-18(27)7-5-17)21-14-20(35-3)8-9-23(21)33(16)26/h4-9,14,19,22,28H,10-13,15H2,1-3H3/t22-/m0/s1.

What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone?

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone has a molecular weight of 493.01 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 52936134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).