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

C32H35ClN4O5 — CID 57402289

IUPAC[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)cn1
InChIInChI=1S/C32H35ClN4O5/c1-41-15-5-8-25-16-24(28(33)17-35-25)20-36(26-13-14-26)31(39)29-18-34-19-30(38)37(29)27-11-9-22(10-12-27)21-42-32(40)23-6-3-2-4-7-23/h2-4,6-7,9-12,16-17,26,29,34H,5,8,13-15,18-21H2,1H3/t29-/m1/s1
InChIKeyGCOBUKMPSZWGDV-GDLZYMKVSA-N
MW591.11 g/mol
LogP4.17
Rot. Bonds12

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

[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (PubChem CID 57402289) has the molecular formula C32H35ClN4O5 and a molecular weight of 591.11 g/mol. Its IUPAC name is [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
PubChem CID57402289
Molecular FormulaC32H35ClN4O5
Molecular Weight591.11 g/mol
Exact Mass590.23
IUPAC Name[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)cn1
InChIInChI=1S/C32H35ClN4O5/c1-41-15-5-8-25-16-24(28(33)17-35-25)20-36(26-13-14-26)31(39)29-18-34-19-30(38)37(29)27-11-9-22(10-12-27)21-42-32(40)23-6-3-2-4-7-23/h2-4,6-7,9-12,16-17,26,29,34H,5,8,13-15,18-21H2,1H3/t29-/m1/s1
InChIKeyGCOBUKMPSZWGDV-GDLZYMKVSA-N
XLogP4.17
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.11
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The IUPAC name of [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (CID 57402289) is [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The canonical SMILES for [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)cn1.
What is the InChIKey of [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The InChIKey is GCOBUKMPSZWGDV-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H35ClN4O5/c1-41-15-5-8-25-16-24(28(33)17-35-25)20-36(26-13-14-26)31(39)29-18-34-19-30(38)37(29)27-11-9-22(10-12-27)21-42-32(40)23-6-3-2-4-7-23/h2-4,6-7,9-12,16-17,26,29,34H,5,8,13-15,18-21H2,1H3/t29-/m1/s1.
What are the key properties of [4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
[4-[(2R)-2-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate has a molecular weight of 591.11 g/mol, XLogP of 4.17, 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)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate is sourced from PubChem (CID 57402289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).