(1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

C36H49ClN5O4+ — CID 87635242

About (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

(1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (PubChem CID 87635242) has the molecular formula C36H49ClN5O4+ and a molecular weight of 651.27 g/mol. Its IUPAC name is (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• PubChem CID: 87635242
• Molecular Formula: C36H49ClN5O4+
• Molecular Weight: 651.27 g/mol
• Exact Mass: 650.35
• IUPAC Name: (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• SMILES: Cc1ccc(C[N@+]2(C(=O)O)CCC(N3CCc4ccccc4NC3=O)CC2(CC=O)N2CCC(C3CCN(C)CC3)CC2)cc1Cl
• InChI: InChI=1S/C36H48ClN5O4/c1-26-7-8-27(23-32(26)37)25-42(35(45)46)21-14-31(41-20-13-30-5-3-4-6-33(30)38-34(41)44)24-36(42,15-22-43)40-18-11-29(12-19-40)28-9-16-39(2)17-10-28/h3-8,22-23,28-29,31H,9-21,24-25H2,1-2H3,(H-,38,44,45,46)/p+1/t31?,36?,42-/m0/s1
• InChIKey: AYPREXSNXJIBGQ-GQTMZHCDSA-O
• XLogP: 6.23
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.27
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The IUPAC name of (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (CID 87635242) is (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The canonical SMILES for (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is Cc1ccc(C[N@+]2(C(=O)O)CCC(N3CCc4ccccc4NC3=O)CC2(CC=O)N2CCC(C3CCN(C)CC3)CC2)cc1Cl.

What is the InChIKey of (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The InChIKey is AYPREXSNXJIBGQ-GQTMZHCDSA-O. The full InChI is InChI=1S/C36H48ClN5O4/c1-26-7-8-27(23-32(26)37)25-42(35(45)46)21-14-31(41-20-13-30-5-3-4-6-33(30)38-34(41)44)24-36(42,15-22-43)40-18-11-29(12-19-40)28-9-16-39(2)17-10-28/h3-8,22-23,28-29,31H,9-21,24-25H2,1-2H3,(H-,38,44,45,46)/p+1/t31?,36?,42-/m0/s1.

What are the key properties of (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

(1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid has a molecular weight of 651.27 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3-chloro-4-methylphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87635242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).