carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium)

C43H43Cl2N10O6Y2- — CID 161191111

About carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium)

carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium) (PubChem CID 161191111) has the molecular formula C43H43Cl2N10O6Y2- and a molecular weight of 1044.60 g/mol. Its IUPAC name is carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium).

Molecular Properties

• Compound Name: carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium)
• PubChem CID: 161191111
• Molecular Formula: C43H43Cl2N10O6Y2-
• Molecular Weight: 1044.60 g/mol
• Exact Mass: 1043.09
• IUPAC Name: carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium)
• SMILES: Cc1nnc2n1-c1ccc(O)cc1C(c1ccc(Cl)cc1)=N[C@H]2NC(=O)OC(C)C.Cc1nnc2n1-c1ccc(O)cc1C(c1ccc(Cl)cc1)=N[C@H]2NC(=O)OC(C)C.[CH3-].[Y].[Y]
• InChI: InChI=1S/2C21H20ClN5O3.CH3.2Y/c2*1-11(2)30-21(29)24-19-20-26-25-12(3)27(20)17-9-8-15(28)10-16(17)18(23-19)13-4-6-14(22)7-5-13;;;/h2*4-11,19,28H,1-3H3,(H,24,29);1H3;;/q;;-1;;/t2*19-;;;/m00.../s1
• InChIKey: OUUPYDBJVDCSAV-YUECFVQJSA-N
• XLogP: 8.28
• TPSA: 203.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.60
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium)?

The IUPAC name of carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium) (CID 161191111) is carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium).

What is the SMILES notation for carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium)?

The canonical SMILES for carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium) is Cc1nnc2n1-c1ccc(O)cc1C(c1ccc(Cl)cc1)=N[C@H]2NC(=O)OC(C)C.Cc1nnc2n1-c1ccc(O)cc1C(c1ccc(Cl)cc1)=N[C@H]2NC(=O)OC(C)C.[CH3-].[Y].[Y].

What is the InChIKey of carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium)?

The InChIKey is OUUPYDBJVDCSAV-YUECFVQJSA-N. The full InChI is InChI=1S/2C21H20ClN5O3.CH3.2Y/c2*1-11(2)30-21(29)24-19-20-26-25-12(3)27(20)17-9-8-15(28)10-16(17)18(23-19)13-4-6-14(22)7-5-13;;;/h2*4-11,19,28H,1-3H3,(H,24,29);1H3;;/q;;-1;;/t2*19-;;;/m00.../s1.

What are the key properties of carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium)?

carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium) has a molecular weight of 1044.60 g/mol, XLogP of 8.28, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium) is sourced from PubChem (CID 161191111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).