1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid

C34H37ClN4O5 — CID 69461460

IUPAC1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid
SMILESO=C(NN1CCC(C(=O)O)CC1)c1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C34H37ClN4O5/c35-26-10-8-25(9-11-26)34(43)14-20-38(21-15-34)17-3-4-24-22-29-28(31(40)37-39-18-12-23(13-19-39)33(41)42)5-1-7-30(29)44-32-27(24)6-2-16-36-32/h1-2,4-11,16,23,43H,3,12-15,17-22H2,(H,37,40)(H,41,42)/b24-4-
InChIKeyUQEDCTUWZRHPRZ-QDPJQKAKSA-N
MW617.15 g/mol
LogP5.28
Rot. Bonds7

About 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid

1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid (PubChem CID 69461460) has the molecular formula C34H37ClN4O5 and a molecular weight of 617.15 g/mol. Its IUPAC name is 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid
PubChem CID69461460
Molecular FormulaC34H37ClN4O5
Molecular Weight617.15 g/mol
Exact Mass616.25
IUPAC Name1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid
SMILESO=C(NN1CCC(C(=O)O)CC1)c1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C34H37ClN4O5/c35-26-10-8-25(9-11-26)34(43)14-20-38(21-15-34)17-3-4-24-22-29-28(31(40)37-39-18-12-23(13-19-39)33(41)42)5-1-7-30(29)44-32-27(24)6-2-16-36-32/h1-2,4-11,16,23,43H,3,12-15,17-22H2,(H,37,40)(H,41,42)/b24-4-
InChIKeyUQEDCTUWZRHPRZ-QDPJQKAKSA-N
XLogP5.28
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.15
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid (CID 69461460) is 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid is O=C(NN1CCC(C(=O)O)CC1)c1cccc2c1C/C(=C/CCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.
What is the InChIKey of 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid?
The InChIKey is UQEDCTUWZRHPRZ-QDPJQKAKSA-N. The full InChI is InChI=1S/C34H37ClN4O5/c35-26-10-8-25(9-11-26)34(43)14-20-38(21-15-34)17-3-4-24-22-29-28(31(40)37-39-18-12-23(13-19-39)33(41)42)5-1-7-30(29)44-32-27(24)6-2-16-36-32/h1-2,4-11,16,23,43H,3,12-15,17-22H2,(H,37,40)(H,41,42)/b24-4-.
What are the key properties of 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid?
1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid has a molecular weight of 617.15 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5Z)-5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridine-7-carbonyl]amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 69461460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).