2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid

C31H33ClN2O4 — CID 75039653

IUPAC2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2c(c1)C(=CCCN1CCC(c3ccc(Cl)cc3)CC1)c1cccnc1CO2)C(=O)O
InChIInChI=1S/C31H33ClN2O4/c1-31(2,30(35)36)38-24-11-12-29-27(19-24)25(26-5-3-15-33-28(26)20-37-29)6-4-16-34-17-13-22(14-18-34)21-7-9-23(32)10-8-21/h3,5-12,15,19,22H,4,13-14,16-18,20H2,1-2H3,(H,35,36)
InChIKeyBNIXGGCHWMCHAK-UHFFFAOYSA-N
MW533.07 g/mol
LogP6.57
Rot. Bonds7

About 2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid

2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid (PubChem CID 75039653) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is 2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid
PubChem CID75039653
Molecular FormulaC31H33ClN2O4
Molecular Weight533.07 g/mol
Exact Mass532.21
IUPAC Name2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2c(c1)C(=CCCN1CCC(c3ccc(Cl)cc3)CC1)c1cccnc1CO2)C(=O)O
InChIInChI=1S/C31H33ClN2O4/c1-31(2,30(35)36)38-24-11-12-29-27(19-24)25(26-5-3-15-33-28(26)20-37-29)6-4-16-34-17-13-22(14-18-34)21-7-9-23(32)10-8-21/h3,5-12,15,19,22H,4,13-14,16-18,20H2,1-2H3,(H,35,36)
InChIKeyBNIXGGCHWMCHAK-UHFFFAOYSA-N
XLogP6.57
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid (CID 75039653) is 2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid is CC(C)(Oc1ccc2c(c1)C(=CCCN1CCC(c3ccc(Cl)cc3)CC1)c1cccnc1CO2)C(=O)O.
What is the InChIKey of 2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid?
The InChIKey is BNIXGGCHWMCHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c1-31(2,30(35)36)38-24-11-12-29-27(19-24)25(26-5-3-15-33-28(26)20-37-29)6-4-16-34-17-13-22(14-18-34)21-7-9-23(32)10-8-21/h3,5-12,15,19,22H,4,13-14,16-18,20H2,1-2H3,(H,35,36).
What are the key properties of 2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid?
2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid has a molecular weight of 533.07 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-[3-[4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 75039653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).