2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate

C39H47Cl2N3O5 — CID 129266857

IUPAC2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate
SMILESCC(C)COC(=O)CN1CCN(C(=O)CCCCc2cc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)cc2Cl)CC1
InChIInChI=1S/C39H47Cl2N3O5/c1-27(2)25-47-38(46)24-43-17-19-44(20-18-43)37(45)10-6-3-7-28-21-35(41)29(22-34(28)40)26-48-39(14-15-39)33-23-42-16-13-31(33)32-8-4-5-9-36(32)49-30-11-12-30/h4-5,8-9,13,16,21-23,27,30H,3,6-7,10-12,14-15,17-20,24-26H2,1-2H3
InChIKeyIAJUXWMFLCXOIR-UHFFFAOYSA-N
MW708.73 g/mol
LogP7.86
Rot. Bonds16

About 2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate

2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate (PubChem CID 129266857) has the molecular formula C39H47Cl2N3O5 and a molecular weight of 708.73 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate
PubChem CID129266857
Molecular FormulaC39H47Cl2N3O5
Molecular Weight708.73 g/mol
Exact Mass707.29
IUPAC Name2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate
SMILESCC(C)COC(=O)CN1CCN(C(=O)CCCCc2cc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)cc2Cl)CC1
InChIInChI=1S/C39H47Cl2N3O5/c1-27(2)25-47-38(46)24-43-17-19-44(20-18-43)37(45)10-6-3-7-28-21-35(41)29(22-34(28)40)26-48-39(14-15-39)33-23-42-16-13-31(33)32-8-4-5-9-36(32)49-30-11-12-30/h4-5,8-9,13,16,21-23,27,30H,3,6-7,10-12,14-15,17-20,24-26H2,1-2H3
InChIKeyIAJUXWMFLCXOIR-UHFFFAOYSA-N
XLogP7.86
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.73
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate (CID 129266857) is 2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate is CC(C)COC(=O)CN1CCN(C(=O)CCCCc2cc(Cl)c(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)cc2Cl)CC1.
What is the InChIKey of 2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate?
The InChIKey is IAJUXWMFLCXOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47Cl2N3O5/c1-27(2)25-47-38(46)24-43-17-19-44(20-18-43)37(45)10-6-3-7-28-21-35(41)29(22-34(28)40)26-48-39(14-15-39)33-23-42-16-13-31(33)32-8-4-5-9-36(32)49-30-11-12-30/h4-5,8-9,13,16,21-23,27,30H,3,6-7,10-12,14-15,17-20,24-26H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate?
2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate has a molecular weight of 708.73 g/mol, XLogP of 7.86, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 129266857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).