[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate

C32H35ClN4O6 — CID 57393344

IUPAC[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C32H35ClN4O6/c1-42-15-5-8-27-16-24(28(33)20-36(27)41)19-35(25-13-14-25)31(39)29-17-34-18-30(38)37(29)26-11-9-22(10-12-26)21-43-32(40)23-6-3-2-4-7-23/h2-4,6-7,9-12,16,20,25,29,34H,5,8,13-15,17-19,21H2,1H3/t29-/m1/s1
InChIKeyVPKLIQOMYGJJOL-GDLZYMKVSA-N
MW607.11 g/mol
LogP3.41
Rot. Bonds12

About [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate

[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (PubChem CID 57393344) has the molecular formula C32H35ClN4O6 and a molecular weight of 607.11 g/mol. Its IUPAC name is [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
PubChem CID57393344
Molecular FormulaC32H35ClN4O6
Molecular Weight607.11 g/mol
Exact Mass606.22
IUPAC Name[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C32H35ClN4O6/c1-42-15-5-8-27-16-24(28(33)20-36(27)41)19-35(25-13-14-25)31(39)29-17-34-18-30(38)37(29)26-11-9-22(10-12-26)21-43-32(40)23-6-3-2-4-7-23/h2-4,6-7,9-12,16,20,25,29,34H,5,8,13-15,17-19,21H2,1H3/t29-/m1/s1
InChIKeyVPKLIQOMYGJJOL-GDLZYMKVSA-N
XLogP3.41
TPSA115.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.11
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The IUPAC name of [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (CID 57393344) is [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The canonical SMILES for [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate is COCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)c(Cl)c[n+]1[O-].
What is the InChIKey of [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The InChIKey is VPKLIQOMYGJJOL-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H35ClN4O6/c1-42-15-5-8-27-16-24(28(33)20-36(27)41)19-35(25-13-14-25)31(39)29-17-34-18-30(38)37(29)26-11-9-22(10-12-26)21-43-32(40)23-6-3-2-4-7-23/h2-4,6-7,9-12,16,20,25,29,34H,5,8,13-15,17-19,21H2,1H3/t29-/m1/s1.
What are the key properties of [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate has a molecular weight of 607.11 g/mol, XLogP of 3.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate is sourced from PubChem (CID 57393344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).