(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

C33H43Cl2N6O4+ — CID 87635704

About (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (PubChem CID 87635704) has the molecular formula C33H43Cl2N6O4+ and a molecular weight of 658.65 g/mol. Its IUPAC name is (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• PubChem CID: 87635704
• Molecular Formula: C33H43Cl2N6O4+
• Molecular Weight: 658.65 g/mol
• Exact Mass: 657.27
• IUPAC Name: (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• SMILES: CN1CCN(C2CCN(C3(CC=O)CC(N4Cc5ccccc5NC4=O)CC[N@+]3(Cc3ccc(Cl)c(Cl)c3)C(=O)O)CC2)CC1
• InChI: InChI=1S/C33H42Cl2N6O4/c1-37-14-16-38(17-15-37)26-8-12-39(13-9-26)33(11-19-42)21-27(40-22-25-4-2-3-5-30(25)36-31(40)43)10-18-41(33,32(44)45)23-24-6-7-28(34)29(35)20-24/h2-7,19-20,26-27H,8-18,21-23H2,1H3,(H-,36,43,44,45)/p+1/t27?,33?,41-/m0/s1
• InChIKey: GMEHEFKPFLHVST-BEDDMHJJSA-O
• XLogP: 5.20
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The IUPAC name of (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (CID 87635704) is (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The canonical SMILES for (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is CN1CCN(C2CCN(C3(CC=O)CC(N4Cc5ccccc5NC4=O)CC[N@+]3(Cc3ccc(Cl)c(Cl)c3)C(=O)O)CC2)CC1.

What is the InChIKey of (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The InChIKey is GMEHEFKPFLHVST-BEDDMHJJSA-O. The full InChI is InChI=1S/C33H42Cl2N6O4/c1-37-14-16-38(17-15-37)26-8-12-39(13-9-26)33(11-19-42)21-27(40-22-25-4-2-3-5-30(25)36-31(40)43)10-18-41(33,32(44)45)23-24-6-7-28(34)29(35)20-24/h2-7,19-20,26-27H,8-18,21-23H2,1H3,(H-,36,43,44,45)/p+1/t27?,33?,41-/m0/s1.

What are the key properties of (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid has a molecular weight of 658.65 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87635704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).