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

C33H45ClN5O4+ — CID 87635257

About (1R)-1-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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 87635257) has the molecular formula C33H45ClN5O4+ and a molecular weight of 611.21 g/mol. Its IUPAC name is (1R)-1-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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: 87635257
• Molecular Formula: C33H45ClN5O4+
• Molecular Weight: 611.21 g/mol
• Exact Mass: 610.32
• IUPAC Name: (1R)-1-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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: Cc1cc(C[N@+]2(C(=O)O)CCC(N3CCc4ccccc4NC3=O)CC2(CC=O)N2CCC(N(C)C)CC2)cc(C)c1Cl
• InChI: InChI=1S/C33H44ClN5O4/c1-23-19-25(20-24(2)30(23)34)22-39(32(42)43)17-12-28(38-16-9-26-7-5-6-8-29(26)35-31(38)41)21-33(39,13-18-40)37-14-10-27(11-15-37)36(3)4/h5-8,18-20,27-28H,9-17,21-22H2,1-4H3,(H-,35,41,42,43)/p+1/t28?,33?,39-/m0/s1
• InChIKey: ZBHZIAIAKGLOQS-PMHWAQHVSA-O
• XLogP: 5.52
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.21
LogP ≤ 5	5.52
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-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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 87635257) is (1R)-1-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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 Cc1cc(C[N@+]2(C(=O)O)CCC(N3CCc4ccccc4NC3=O)CC2(CC=O)N2CCC(N(C)C)CC2)cc(C)c1Cl.

What is the InChIKey of (1R)-1-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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 ZBHZIAIAKGLOQS-PMHWAQHVSA-O. The full InChI is InChI=1S/C33H44ClN5O4/c1-23-19-25(20-24(2)30(23)34)22-39(32(42)43)17-12-28(38-16-9-26-7-5-6-8-29(26)35-31(38)41)21-33(39,13-18-40)37-14-10-27(11-15-37)36(3)4/h5-8,18-20,27-28H,9-17,21-22H2,1-4H3,(H-,35,41,42,43)/p+1/t28?,33?,39-/m0/s1.

What are the key properties of (1R)-1-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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 611.21 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(4-chloro-3,5-dimethylphenyl)methyl]-2-[4-(dimethylamino)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 87635257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).