2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid

C30H29ClN2O4 — CID 66758931

IUPAC2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C30H29ClN2O4/c31-22-13-11-21(12-14-22)30(37)15-18-32(19-16-30)17-5-9-23-24-6-1-2-8-26(24)29(36)33(20-28(34)35)27-10-4-3-7-25(23)27/h1-4,6-14,37H,5,15-20H2,(H,34,35)
InChIKeyDNRZDUPLMRYJAB-UHFFFAOYSA-N
MW517.03 g/mol
LogP5.19
Rot. Bonds6

About 2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid

2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid (PubChem CID 66758931) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid
PubChem CID66758931
Molecular FormulaC30H29ClN2O4
Molecular Weight517.03 g/mol
Exact Mass516.18
IUPAC Name2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C30H29ClN2O4/c31-22-13-11-21(12-14-22)30(37)15-18-32(19-16-30)17-5-9-23-24-6-1-2-8-26(24)29(36)33(20-28(34)35)27-10-4-3-7-25(23)27/h1-4,6-14,37H,5,15-20H2,(H,34,35)
InChIKeyDNRZDUPLMRYJAB-UHFFFAOYSA-N
XLogP5.19
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-[2-(2-morpholin-4-ylethylamino)oxyethyl]benzo[c][1]benzazepin-6-one
CID 173382991
1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758140
1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758938
1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 88587488
N-benzyl-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]acetamide
CID 166605994
ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 56848200
4-(4-chlorophenyl)-1-(3-phenylpropyl)piperidin-4-ol
CID 10892851
ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate
CID 50852557
2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butyl]-1,4-benzoxazepine-3,5-dione
CID 139800133
4-(4-chlorophenyl)-1-[(3Z)-3-(9-methoxy-5H-[1]benzothiepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
CID 10300208
1-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]ethanone
CID 66758417
2-[2-hydroxy-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]isoindole-1,3-dione
CID 3310729

Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid?
The IUPAC name of 2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid (CID 66758931) is 2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid?
The canonical SMILES for 2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid is O=C(O)CN1C(=O)c2ccccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21.
What is the InChIKey of 2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid?
The InChIKey is DNRZDUPLMRYJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O4/c31-22-13-11-21(12-14-22)30(37)15-18-32(19-16-30)17-5-9-23-24-6-1-2-8-26(24)29(36)33(20-28(34)35)27-10-4-3-7-25(23)27/h1-4,6-14,37H,5,15-20H2,(H,34,35).
What are the key properties of 2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid?
2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid has a molecular weight of 517.03 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid is sourced from PubChem (CID 66758931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).