(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

C31H41Cl2N6O4S+ — CID 87636518

About (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (PubChem CID 87636518) has the molecular formula C31H41Cl2N6O4S+ and a molecular weight of 664.68 g/mol. Its IUPAC name is (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• PubChem CID: 87636518
• Molecular Formula: C31H41Cl2N6O4S+
• Molecular Weight: 664.68 g/mol
• Exact Mass: 663.23
• IUPAC Name: (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• SMILES: CN1CCC(N2CCN(C3(CC=O)CC(N4Cc5sccc5NC4=O)CC[N@+]3(Cc3ccc(Cl)c(Cl)c3)C(=O)O)CC2)CC1
• InChI: InChI=1S/C31H40Cl2N6O4S/c1-35-9-4-23(5-10-35)36-11-13-37(14-12-36)31(8-16-40)19-24(38-20-28-27(7-17-44-28)34-29(38)41)6-15-39(31,30(42)43)21-22-2-3-25(32)26(33)18-22/h2-3,7,16-18,23-24H,4-6,8-15,19-21H2,1H3,(H-,34,41,42,43)/p+1/t24?,31?,39-/m0/s1
• InChIKey: XOOMUTBIFLQNTP-ALTDDMDMSA-O
• XLogP: 5.26
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The IUPAC name of (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (CID 87636518) is (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The canonical SMILES for (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is CN1CCC(N2CCN(C3(CC=O)CC(N4Cc5sccc5NC4=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-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The InChIKey is XOOMUTBIFLQNTP-ALTDDMDMSA-O. The full InChI is InChI=1S/C31H40Cl2N6O4S/c1-35-9-4-23(5-10-35)36-11-13-37(14-12-36)31(8-16-40)19-24(38-20-28-27(7-17-44-28)34-29(38)41)6-15-39(31,30(42)43)21-22-2-3-25(32)26(33)18-22/h2-3,7,16-18,23-24H,4-6,8-15,19-21H2,1H3,(H-,34,41,42,43)/p+1/t24?,31?,39-/m0/s1.

What are the key properties of (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

(1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid has a molecular weight of 664.68 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3,4-dichlorophenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-1,4-dihydrothieno[3,2-d]pyrimidin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87636518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).