[1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid

C26H27ClN6O4 — CID 118110123

About [1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid

[1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 118110123) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is [1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid
• PubChem CID: 118110123
• Molecular Formula: C26H27ClN6O4
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.18
• IUPAC Name: [1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CNC(=O)O)C1)c1nnc(C)n1-2
• InChI: InChI=1S/C26H27ClN6O4/c1-15-30-31-25-21(12-23(34)32-10-9-16(14-32)13-28-26(35)36)29-24(17-3-5-18(27)6-4-17)20-11-19(37-2)7-8-22(20)33(15)25/h3-8,11,16,21,28H,9-10,12-14H2,1-2H3,(H,35,36)/t16?,21-/m0/s1
• InChIKey: IKLBAIKSOORTNF-MRNPHLECSA-N
• XLogP: 3.64
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid (CID 118110123) is [1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid.

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

The canonical SMILES for [1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CNC(=O)O)C1)c1nnc(C)n1-2.

What is the InChIKey of [1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid?

The InChIKey is IKLBAIKSOORTNF-MRNPHLECSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-15-30-31-25-21(12-23(34)32-10-9-16(14-32)13-28-26(35)36)29-24(17-3-5-18(27)6-4-17)20-11-19(37-2)7-8-22(20)33(15)25/h3-8,11,16,21,28H,9-10,12-14H2,1-2H3,(H,35,36)/t16?,21-/m0/s1.

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

[1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 522.99 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 118110123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).