formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol

C21H25N5O4 — CID 175599345

IUPACformic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(O)c1.O=CO
InChIInChI=1S/C20H23N5O2.CH2O2/c1-25-9-3-4-13(12-25)22-20-17-11-21-8-7-15(17)19(23-24-20)16-6-5-14(27-2)10-18(16)26;2-1-3/h5-8,10-11,13,26H,3-4,9,12H2,1-2H3,(H,22,24);1H,(H,2,3)/t13-;/m1./s1
InChIKeySWGLLTQDVGPREF-BTQNPOSSSA-N
MW411.46 g/mol
LogP2.61
Rot. Bonds4

About formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol

formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 175599345) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Nameformic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID175599345
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameformic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(O)c1.O=CO
InChIInChI=1S/C20H23N5O2.CH2O2/c1-25-9-3-4-13(12-25)22-20-17-11-21-8-7-15(17)19(23-24-20)16-6-5-14(27-2)10-18(16)26;2-1-3/h5-8,10-11,13,26H,3-4,9,12H2,1-2H3,(H,22,24);1H,(H,2,3)/t13-;/m1./s1
InChIKeySWGLLTQDVGPREF-BTQNPOSSSA-N
XLogP2.61
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (CID 175599345) is formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is COc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3cnccc23)c(O)c1.O=CO.
What is the InChIKey of formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is SWGLLTQDVGPREF-BTQNPOSSSA-N. The full InChI is InChI=1S/C20H23N5O2.CH2O2/c1-25-9-3-4-13(12-25)22-20-17-11-21-8-7-15(17)19(23-24-20)16-6-5-14(27-2)10-18(16)26;2-1-3/h5-8,10-11,13,26H,3-4,9,12H2,1-2H3,(H,22,24);1H,(H,2,3)/t13-;/m1./s1.
What are the key properties of formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 411.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 175599345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).