methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate

C27H31N3O4 — CID 90862125

IUPACmethyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(OCc3ccc(CN4CCN(CCO)CC4)cc3)cc2)c1
InChIInChI=1S/C27H31N3O4/c1-33-27(32)24-10-11-28-26(18-24)23-6-8-25(9-7-23)34-20-22-4-2-21(3-5-22)19-30-14-12-29(13-15-30)16-17-31/h2-11,18,31H,12-17,19-20H2,1H3
InChIKeyASWPHTRIPOEZKR-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.22
Rot. Bonds9

About methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate

methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate (PubChem CID 90862125) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate
PubChem CID90862125
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namemethyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(OCc3ccc(CN4CCN(CCO)CC4)cc3)cc2)c1
InChIInChI=1S/C27H31N3O4/c1-33-27(32)24-10-11-28-26(18-24)23-6-8-25(9-7-23)34-20-22-4-2-21(3-5-22)19-30-14-12-29(13-15-30)16-17-31/h2-11,18,31H,12-17,19-20H2,1H3
InChIKeyASWPHTRIPOEZKR-UHFFFAOYSA-N
XLogP3.22
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 2-(4-ethylphenyl)pyridine-4-carboxylate
CID 172552381
N-hydroxy-2-[4-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]phenyl]pyridine-4-carboxamide
CID 89034522
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
2-(4-ethoxyphenyl)pyridine-4-carboxylic acid
CID 50999400
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]benzoic acid
CID 10244950
2-[4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 110888313
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 780027
methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
CID 68758496
[4-(2-hydroxyethyl)piperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 71944477

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate (CID 90862125) is methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2ccc(OCc3ccc(CN4CCN(CCO)CC4)cc3)cc2)c1.
What is the InChIKey of methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate?
The InChIKey is ASWPHTRIPOEZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-33-27(32)24-10-11-28-26(18-24)23-6-8-25(9-7-23)34-20-22-4-2-21(3-5-22)19-30-14-12-29(13-15-30)16-17-31/h2-11,18,31H,12-17,19-20H2,1H3.
What are the key properties of methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate?
methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 90862125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).