1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol

C41H40N8O4 — CID 137291727

IUPAC1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol
SMILESNc1nnc(-c2ccccc2O)cc1OC1CCN(c2cccc(-c3ccc(-c4cc(N5CCCC(O)(c6ccccc6)C5)c(N)nn4)c(O)c3)c2)C1
InChIInChI=1S/C41H40N8O4/c42-39-35(49-18-7-17-41(52,25-49)28-9-2-1-3-10-28)22-33(44-46-39)32-15-14-27(21-37(32)51)26-8-6-11-29(20-26)48-19-16-30(24-48)53-38-23-34(45-47-40(38)43)31-12-4-5-13-36(31)50/h1-6,8-15,20-23,30,50-52H,7,16-19,24-25H2,(H2,42,46)(H2,43,47)
InChIKeyLLKVUXOIVKGUBM-UHFFFAOYSA-N
MW708.82 g/mol
LogP5.99
Rot. Bonds8

About 1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol

1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol (PubChem CID 137291727) has the molecular formula C41H40N8O4 and a molecular weight of 708.82 g/mol. Its IUPAC name is 1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol.

Molecular Properties

Compound Name1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol
PubChem CID137291727
Molecular FormulaC41H40N8O4
Molecular Weight708.82 g/mol
Exact Mass708.32
IUPAC Name1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol
SMILESNc1nnc(-c2ccccc2O)cc1OC1CCN(c2cccc(-c3ccc(-c4cc(N5CCCC(O)(c6ccccc6)C5)c(N)nn4)c(O)c3)c2)C1
InChIInChI=1S/C41H40N8O4/c42-39-35(49-18-7-17-41(52,25-49)28-9-2-1-3-10-28)22-33(44-46-39)32-15-14-27(21-37(32)51)26-8-6-11-29(20-26)48-19-16-30(24-48)53-38-23-34(45-47-40(38)43)31-12-4-5-13-36(31)50/h1-6,8-15,20-23,30,50-52H,7,16-19,24-25H2,(H2,42,46)(H2,43,47)
InChIKeyLLKVUXOIVKGUBM-UHFFFAOYSA-N
XLogP5.99
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol?
The IUPAC name of 1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol (CID 137291727) is 1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol.
What is the SMILES notation for 1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol?
The canonical SMILES for 1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol is Nc1nnc(-c2ccccc2O)cc1OC1CCN(c2cccc(-c3ccc(-c4cc(N5CCCC(O)(c6ccccc6)C5)c(N)nn4)c(O)c3)c2)C1.
What is the InChIKey of 1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol?
The InChIKey is LLKVUXOIVKGUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N8O4/c42-39-35(49-18-7-17-41(52,25-49)28-9-2-1-3-10-28)22-33(44-46-39)32-15-14-27(21-37(32)51)26-8-6-11-29(20-26)48-19-16-30(24-48)53-38-23-34(45-47-40(38)43)31-12-4-5-13-36(31)50/h1-6,8-15,20-23,30,50-52H,7,16-19,24-25H2,(H2,42,46)(H2,43,47).
What are the key properties of 1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol?
1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol has a molecular weight of 708.82 g/mol, XLogP of 5.99, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypyrrolidin-1-yl]phenyl]-2-hydroxyphenyl]pyridazin-4-yl]-3-phenylpiperidin-3-ol is sourced from PubChem (CID 137291727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).