(2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate

C32H37ClN2O6 — CID 129166605

IUPAC(2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
SMILESCCOC(O)COC(=O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(C3C=CC(Cl)=CC3)CC1)c1cccnc1CO2
InChIInChI=1S/C32H37ClN2O6/c1-2-39-30(36)21-41-31(37)22-7-12-29-27(19-22)25(26-5-3-15-34-28(26)20-40-29)6-4-16-35-17-13-32(38,14-18-35)23-8-10-24(33)11-9-23/h3,5-8,10-12,15,19,23,30,36,38H,2,4,9,13-14,16-18,20-21H2,1H3/b25-6+
InChIKeyJDYNXLZUUOJNPO-KXEZBXAJSA-N
MW581.11 g/mol
LogP4.83
Rot. Bonds9

About (2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate

(2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate (PubChem CID 129166605) has the molecular formula C32H37ClN2O6 and a molecular weight of 581.11 g/mol. Its IUPAC name is (2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate.

Molecular Properties

Compound Name(2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
PubChem CID129166605
Molecular FormulaC32H37ClN2O6
Molecular Weight581.11 g/mol
Exact Mass580.23
IUPAC Name(2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
SMILESCCOC(O)COC(=O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(C3C=CC(Cl)=CC3)CC1)c1cccnc1CO2
InChIInChI=1S/C32H37ClN2O6/c1-2-39-30(36)21-41-31(37)22-7-12-29-27(19-22)25(26-5-3-15-34-28(26)20-40-29)6-4-16-35-17-13-32(38,14-18-35)23-8-10-24(33)11-9-23/h3,5-8,10-12,15,19,23,30,36,38H,2,4,9,13-14,16-18,20-21H2,1H3/b25-6+
InChIKeyJDYNXLZUUOJNPO-KXEZBXAJSA-N
XLogP4.83
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.11
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate?
The IUPAC name of (2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate (CID 129166605) is (2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate.
What is the SMILES notation for (2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate?
The canonical SMILES for (2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate is CCOC(O)COC(=O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(C3C=CC(Cl)=CC3)CC1)c1cccnc1CO2.
What is the InChIKey of (2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate?
The InChIKey is JDYNXLZUUOJNPO-KXEZBXAJSA-N. The full InChI is InChI=1S/C32H37ClN2O6/c1-2-39-30(36)21-41-31(37)22-7-12-29-27(19-22)25(26-5-3-15-34-28(26)20-40-29)6-4-16-35-17-13-32(38,14-18-35)23-8-10-24(33)11-9-23/h3,5-8,10-12,15,19,23,30,36,38H,2,4,9,13-14,16-18,20-21H2,1H3/b25-6+.
What are the key properties of (2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate?
(2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate has a molecular weight of 581.11 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-hydroxyethyl) (11E)-11-[3-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate is sourced from PubChem (CID 129166605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).