1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol

C38H36N8O4 — CID 137291775

IUPAC1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol
SMILESC[C@H](Oc1cc(-c2ccccc2O)nnc1N)c1ccc(Oc2ccccc2-c2cc(N3CCC(O)(c4ccccc4)CC3)c(N)nn2)nc1
InChIInChI=1S/C38H36N8O4/c1-24(49-34-22-30(43-45-37(34)40)27-11-5-7-13-32(27)47)25-15-16-35(41-23-25)50-33-14-8-6-12-28(33)29-21-31(36(39)44-42-29)46-19-17-38(48,18-20-46)26-9-3-2-4-10-26/h2-16,21-24,47-48H,17-20H2,1H3,(H2,39,44)(H2,40,45)/t24-/m0/s1
InChIKeyMWDRFFBZNXABRE-DEOSSOPVSA-N
MW668.76 g/mol
LogP6.29
Rot. Bonds9

About 1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol

1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol (PubChem CID 137291775) has the molecular formula C38H36N8O4 and a molecular weight of 668.76 g/mol. Its IUPAC name is 1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol
PubChem CID137291775
Molecular FormulaC38H36N8O4
Molecular Weight668.76 g/mol
Exact Mass668.29
IUPAC Name1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol
SMILESC[C@H](Oc1cc(-c2ccccc2O)nnc1N)c1ccc(Oc2ccccc2-c2cc(N3CCC(O)(c4ccccc4)CC3)c(N)nn2)nc1
InChIInChI=1S/C38H36N8O4/c1-24(49-34-22-30(43-45-37(34)40)27-11-5-7-13-32(27)47)25-15-16-35(41-23-25)50-33-14-8-6-12-28(33)29-21-31(36(39)44-42-29)46-19-17-38(48,18-20-46)26-9-3-2-4-10-26/h2-16,21-24,47-48H,17-20H2,1H3,(H2,39,44)(H2,40,45)/t24-/m0/s1
InChIKeyMWDRFFBZNXABRE-DEOSSOPVSA-N
XLogP6.29
TPSA178.65 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol (CID 137291775) is 1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol is C[C@H](Oc1cc(-c2ccccc2O)nnc1N)c1ccc(Oc2ccccc2-c2cc(N3CCC(O)(c4ccccc4)CC3)c(N)nn2)nc1.
What is the InChIKey of 1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol?
The InChIKey is MWDRFFBZNXABRE-DEOSSOPVSA-N. The full InChI is InChI=1S/C38H36N8O4/c1-24(49-34-22-30(43-45-37(34)40)27-11-5-7-13-32(27)47)25-15-16-35(41-23-25)50-33-14-8-6-12-28(33)29-21-31(36(39)44-42-29)46-19-17-38(48,18-20-46)26-9-3-2-4-10-26/h2-16,21-24,47-48H,17-20H2,1H3,(H2,39,44)(H2,40,45)/t24-/m0/s1.
What are the key properties of 1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol?
1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol has a molecular weight of 668.76 g/mol, XLogP of 6.29, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-[2-[[5-[(1S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]-2-pyridinyl]oxy]phenyl]pyridazin-4-yl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 137291775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).