3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol

C25H26N6O3 — CID 167466984

IUPAC3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol
SMILESCOCOc1ccccc1-c1cc(N2CC3(CN(c4ccnc(C#CCO)c4)C3)C2)c(N)nn1
InChIInChI=1S/C25H26N6O3/c1-33-17-34-23-7-3-2-6-20(23)21-12-22(24(26)29-28-21)31-15-25(16-31)13-30(14-25)19-8-9-27-18(11-19)5-4-10-32/h2-3,6-9,11-12,32H,10,13-17H2,1H3,(H2,26,29)
InChIKeyICMHQGKRGRLPDR-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.77
Rot. Bonds6

About 3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol

3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol (PubChem CID 167466984) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol
PubChem CID167466984
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol
SMILESCOCOc1ccccc1-c1cc(N2CC3(CN(c4ccnc(C#CCO)c4)C3)C2)c(N)nn1
InChIInChI=1S/C25H26N6O3/c1-33-17-34-23-7-3-2-6-20(23)21-12-22(24(26)29-28-21)31-15-25(16-31)13-30(14-25)19-8-9-27-18(11-19)5-4-10-32/h2-3,6-9,11-12,32H,10,13-17H2,1H3,(H2,26,29)
InChIKeyICMHQGKRGRLPDR-UHFFFAOYSA-N
XLogP1.77
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol (CID 167466984) is 3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol is COCOc1ccccc1-c1cc(N2CC3(CN(c4ccnc(C#CCO)c4)C3)C2)c(N)nn1.
What is the InChIKey of 3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol?
The InChIKey is ICMHQGKRGRLPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-33-17-34-23-7-3-2-6-20(23)21-12-22(24(26)29-28-21)31-15-25(16-31)13-30(14-25)19-8-9-27-18(11-19)5-4-10-32/h2-3,6-9,11-12,32H,10,13-17H2,1H3,(H2,26,29).
What are the key properties of 3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol?
3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol has a molecular weight of 458.52 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-pyridinyl]prop-2-yn-1-ol is sourced from PubChem (CID 167466984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).