5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C35H33ClN4O4 — CID 135155946

IUPAC5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CO)cc2Cl)cccc1-c1ccc2oc(C3CCN(C)CC3)nc2c1
InChIInChI=1S/C35H33ClN4O4/c1-22-27(21-43-34-15-33(28(19-41)13-30(34)36)42-20-24-12-23(16-37)17-38-18-24)4-3-5-29(22)26-6-7-32-31(14-26)39-35(44-32)25-8-10-40(2)11-9-25/h3-7,12-15,17-18,25,41H,8-11,19-21H2,1-2H3
InChIKeyFZMZPRFVHFUXML-UHFFFAOYSA-N
MW609.13 g/mol
LogP7.18
Rot. Bonds9

About 5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 135155946) has the molecular formula C35H33ClN4O4 and a molecular weight of 609.13 g/mol. Its IUPAC name is 5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID135155946
Molecular FormulaC35H33ClN4O4
Molecular Weight609.13 g/mol
Exact Mass608.22
IUPAC Name5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CO)cc2Cl)cccc1-c1ccc2oc(C3CCN(C)CC3)nc2c1
InChIInChI=1S/C35H33ClN4O4/c1-22-27(21-43-34-15-33(28(19-41)13-30(34)36)42-20-24-12-23(16-37)17-38-18-24)4-3-5-29(22)26-6-7-32-31(14-26)39-35(44-32)25-8-10-40(2)11-9-25/h3-7,12-15,17-18,25,41H,8-11,19-21H2,1-2H3
InChIKeyFZMZPRFVHFUXML-UHFFFAOYSA-N
XLogP7.18
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.13
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 135155946) is 5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CO)cc2Cl)cccc1-c1ccc2oc(C3CCN(C)CC3)nc2c1.
What is the InChIKey of 5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is FZMZPRFVHFUXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN4O4/c1-22-27(21-43-34-15-33(28(19-41)13-30(34)36)42-20-24-12-23(16-37)17-38-18-24)4-3-5-29(22)26-6-7-32-31(14-26)39-35(44-32)25-8-10-40(2)11-9-25/h3-7,12-15,17-18,25,41H,8-11,19-21H2,1-2H3.
What are the key properties of 5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 609.13 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-(hydroxymethyl)-5-[[2-methyl-3-[2-(1-methylpiperidin-4-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135155946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).