3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione

C37H40N6O4 — CID 171038136

IUPAC3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione
SMILESNc1nnc(-c2ccccc2O)cc1-c1ccc(N2CCC(N3CCC(c4ccc(OC5CCC(=O)NC5=O)cc4)CC3)CC2)cc1
InChIInChI=1S/C37H40N6O4/c38-36-31(23-32(40-41-36)30-3-1-2-4-33(30)44)26-5-9-27(10-6-26)43-21-17-28(18-22-43)42-19-15-25(16-20-42)24-7-11-29(12-8-24)47-34-13-14-35(45)39-37(34)46/h1-12,23,25,28,34,44H,13-22H2,(H2,38,41)(H,39,45,46)
InChIKeyKKSYHCQMBAMWOQ-UHFFFAOYSA-N
MW632.77 g/mol
LogP5.13
Rot. Bonds7

About 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione

3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione (PubChem CID 171038136) has the molecular formula C37H40N6O4 and a molecular weight of 632.77 g/mol. Its IUPAC name is 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione
PubChem CID171038136
Molecular FormulaC37H40N6O4
Molecular Weight632.77 g/mol
Exact Mass632.31
IUPAC Name3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione
SMILESNc1nnc(-c2ccccc2O)cc1-c1ccc(N2CCC(N3CCC(c4ccc(OC5CCC(=O)NC5=O)cc4)CC3)CC2)cc1
InChIInChI=1S/C37H40N6O4/c38-36-31(23-32(40-41-36)30-3-1-2-4-33(30)44)26-5-9-27(10-6-26)43-21-17-28(18-22-43)42-19-15-25(16-20-42)24-7-11-29(12-8-24)47-34-13-14-35(45)39-37(34)46/h1-12,23,25,28,34,44H,13-22H2,(H2,38,41)(H,39,45,46)
InChIKeyKKSYHCQMBAMWOQ-UHFFFAOYSA-N
XLogP5.13
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione (CID 171038136) is 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-c1ccc(N2CCC(N3CCC(c4ccc(OC5CCC(=O)NC5=O)cc4)CC3)CC2)cc1.
What is the InChIKey of 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione?
The InChIKey is KKSYHCQMBAMWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O4/c38-36-31(23-32(40-41-36)30-3-1-2-4-33(30)44)26-5-9-27(10-6-26)43-21-17-28(18-22-43)42-19-15-25(16-20-42)24-7-11-29(12-8-24)47-34-13-14-35(45)39-37(34)46/h1-12,23,25,28,34,44H,13-22H2,(H2,38,41)(H,39,45,46).
What are the key properties of 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione?
3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione has a molecular weight of 632.77 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione is sourced from PubChem (CID 171038136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).