(11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid

C30H31ClN2O4 — CID 71462570

IUPAC(11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid
SMILESCC1(C)CN(CC/C=C2/c3cc(C(=O)O)ccc3OCc3ncccc32)C[C@H](c2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C30H31ClN2O4/c1-30(2)18-33(16-25(28(30)34)19-7-10-21(31)11-8-19)14-4-6-22-23-5-3-13-32-26(23)17-37-27-12-9-20(29(35)36)15-24(22)27/h3,5-13,15,25,28,34H,4,14,16-18H2,1-2H3,(H,35,36)/b22-6+/t25-,28-/m1/s1
InChIKeyQKMUXXQVPOBBPT-VQMMKQGYSA-N
MW519.04 g/mol
LogP5.63
Rot. Bonds5

About (11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid

(11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid (PubChem CID 71462570) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is (11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid.

Molecular Properties

Compound Name(11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid
PubChem CID71462570
Molecular FormulaC30H31ClN2O4
Molecular Weight519.04 g/mol
Exact Mass518.20
IUPAC Name(11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid
SMILESCC1(C)CN(CC/C=C2/c3cc(C(=O)O)ccc3OCc3ncccc32)C[C@H](c2ccc(Cl)cc2)[C@H]1O
InChIInChI=1S/C30H31ClN2O4/c1-30(2)18-33(16-25(28(30)34)19-7-10-21(31)11-8-19)14-4-6-22-23-5-3-13-32-26(23)17-37-27-12-9-20(29(35)36)15-24(22)27/h3,5-13,15,25,28,34H,4,14,16-18H2,1-2H3,(H,35,36)/b22-6+/t25-,28-/m1/s1
InChIKeyQKMUXXQVPOBBPT-VQMMKQGYSA-N
XLogP5.63
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid with MolForge

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Related Compounds

Mln-3897
CID 11527774
(4S)-4-(4-chlorophenyl)-1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol
CID 66686405
methyl 4-{[7-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}benzoate
CID 42277434
11-[1-(2-carboxyethyl)piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine-9-carboxylic acid
CID 9977926
3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
CID 10453117
4-(4-Chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol
CID 18437138
methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 45166488
RU8V7Kxi4Y
CID 11527773
1-[5-[2-[5-(4-Chlorophenyl)pyridin-2-yl]ethynyl]-2-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethoxy]phenyl]ethanone
CID 11713628
2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoro-3-methylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
CID 18437050
2-[(11E)-11-[3-[4-(4-chlorophenyl)-4-fluoropiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
CID 23136950
4-(4-chlorophenyl)-4-fluoro-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]piperidin-3-ol
CID 23137041

Frequently Asked Questions

What is the IUPAC name of (11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid?
The IUPAC name of (11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid (CID 71462570) is (11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid.
What is the SMILES notation for (11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid?
The canonical SMILES for (11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid is CC1(C)CN(CC/C=C2/c3cc(C(=O)O)ccc3OCc3ncccc32)C[C@H](c2ccc(Cl)cc2)[C@H]1O.
What is the InChIKey of (11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid?
The InChIKey is QKMUXXQVPOBBPT-VQMMKQGYSA-N. The full InChI is InChI=1S/C30H31ClN2O4/c1-30(2)18-33(16-25(28(30)34)19-7-10-21(31)11-8-19)14-4-6-22-23-5-3-13-32-26(23)17-37-27-12-9-20(29(35)36)15-24(22)27/h3,5-13,15,25,28,34H,4,14,16-18H2,1-2H3,(H,35,36)/b22-6+/t25-,28-/m1/s1.
What are the key properties of (11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid?
(11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid has a molecular weight of 519.04 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-[3-[(4R,5S)-5-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylic acid is sourced from PubChem (CID 71462570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).