(Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide

C15H19N5O3 — CID 163274083

IUPAC(Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide
SMILESCC(=O)NC(=O)/C(=C\N)c1cc(N2CC3CC(C2)O3)c(C)nn1
InChIInChI=1S/C15H19N5O3/c1-8-14(20-6-10-3-11(7-20)23-10)4-13(19-18-8)12(5-16)15(22)17-9(2)21/h4-5,10-11H,3,6-7,16H2,1-2H3,(H,17,21,22)/b12-5-
InChIKeyKADOTAPKGOBBKD-XGICHPGQSA-N
MW317.35 g/mol
LogP-0.28
Rot. Bonds3

About (Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide

(Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide (PubChem CID 163274083) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is (Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide
PubChem CID163274083
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name(Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide
SMILESCC(=O)NC(=O)/C(=C\N)c1cc(N2CC3CC(C2)O3)c(C)nn1
InChIInChI=1S/C15H19N5O3/c1-8-14(20-6-10-3-11(7-20)23-10)4-13(19-18-8)12(5-16)15(22)17-9(2)21/h4-5,10-11H,3,6-7,16H2,1-2H3,(H,17,21,22)/b12-5-
InChIKeyKADOTAPKGOBBKD-XGICHPGQSA-N
XLogP-0.28
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide?
The IUPAC name of (Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide (CID 163274083) is (Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide is CC(=O)NC(=O)/C(=C\N)c1cc(N2CC3CC(C2)O3)c(C)nn1.
What is the InChIKey of (Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide?
The InChIKey is KADOTAPKGOBBKD-XGICHPGQSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-8-14(20-6-10-3-11(7-20)23-10)4-13(19-18-8)12(5-16)15(22)17-9(2)21/h4-5,10-11H,3,6-7,16H2,1-2H3,(H,17,21,22)/b12-5-.
What are the key properties of (Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide?
(Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide has a molecular weight of 317.35 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-acetyl-3-amino-2-[6-methyl-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-yl]prop-2-enamide is sourced from PubChem (CID 163274083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).