ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate

C30H31ClN2O4 — CID 71167761

IUPACethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1CO2
InChIInChI=1S/C30H31ClN2O4/c1-2-36-29(34)21-7-12-28-26(19-21)24(25-5-3-15-32-27(25)20-37-28)6-4-16-33-17-13-30(35,14-18-33)22-8-10-23(31)11-9-22/h3,5-12,15,19,35H,2,4,13-14,16-18,20H2,1H3/b24-6+
InChIKeySMXNDNHDWXUJGD-GFXGDVFHSA-N
MW519.04 g/mol
LogP5.61
Rot. Bonds6

About ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate

ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate (PubChem CID 71167761) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate.

Molecular Properties

Compound Nameethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
PubChem CID71167761
Molecular FormulaC30H31ClN2O4
Molecular Weight519.04 g/mol
Exact Mass518.20
IUPAC Nameethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1CO2
InChIInChI=1S/C30H31ClN2O4/c1-2-36-29(34)21-7-12-28-26(19-21)24(25-5-3-15-32-27(25)20-37-28)6-4-16-33-17-13-30(35,14-18-33)22-8-10-23(31)11-9-22/h3,5-12,15,19,35H,2,4,13-14,16-18,20H2,1H3/b24-6+
InChIKeySMXNDNHDWXUJGD-GFXGDVFHSA-N
XLogP5.61
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 56848200
(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
4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
CID 10152593
methyl 4-(4-chlorophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidine-4-carboxylate
CID 88587502
3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol
CID 70668731
ethyl 5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carboxylate
CID 66758683
1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758938
4-(4-chlorophenyl)-4-hydroxy-1-[3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidine-3-carboxylic acid
CID 76676117
4-(4-chlorophenyl)-3,3-dimethyl-1-[(3E)-3-[9-(2-morpholin-4-ylethoxy)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-4-ol
CID 23136988
[11-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl] N-propan-2-ylcarbamate
CID 66757630
4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-4-methoxy-3-methylpiperidin-3-ol
CID 18437097
1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758140

Frequently Asked Questions

What is the IUPAC name of ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate?
The IUPAC name of ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate (CID 71167761) is ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate.
What is the SMILES notation for ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate?
The canonical SMILES for ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate is CCOC(=O)c1ccc2c(c1)/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1CO2.
What is the InChIKey of ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate?
The InChIKey is SMXNDNHDWXUJGD-GFXGDVFHSA-N. The full InChI is InChI=1S/C30H31ClN2O4/c1-2-36-29(34)21-7-12-28-26(19-21)24(25-5-3-15-32-27(25)20-37-28)6-4-16-33-17-13-30(35,14-18-33)22-8-10-23(31)11-9-22/h3,5-12,15,19,35H,2,4,13-14,16-18,20H2,1H3/b24-6+.
What are the key properties of ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate?
ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate has a molecular weight of 519.04 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate is sourced from PubChem (CID 71167761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).