(3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine

C13H15N5O — CID 169061240

IUPAC(3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine
SMILES[C-]#[N+]Cc1cc(N2CCOC[C@H]2C)nn2cncc12
InChIInChI=1S/C13H15N5O/c1-10-8-19-4-3-17(10)13-5-11(6-14-2)12-7-15-9-18(12)16-13/h5,7,9-10H,3-4,6,8H2,1H3/t10-/m1/s1
InChIKeyXBFPQKKVTDXDLE-SNVBAGLBSA-N
MW257.30 g/mol
LogP1.37
Rot. Bonds2

About (3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine

(3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine (PubChem CID 169061240) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is (3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine
PubChem CID169061240
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name(3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine
SMILES[C-]#[N+]Cc1cc(N2CCOC[C@H]2C)nn2cncc12
InChIInChI=1S/C13H15N5O/c1-10-8-19-4-3-17(10)13-5-11(6-14-2)12-7-15-9-18(12)16-13/h5,7,9-10H,3-4,6,8H2,1H3/t10-/m1/s1
InChIKeyXBFPQKKVTDXDLE-SNVBAGLBSA-N
XLogP1.37
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-[4-(1-isocyanocyclohexyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine
CID 169061177
(3R)-4-[6-chloro-4-(isocyanomethyl)-2-pyridinyl]-3-methylmorpholine
CID 169304957
(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 169304968
4-(6-chloropyrazin-2-yl)-3-methylmorpholine
CID 61360365
4-[6-(chloromethyl)pyrazin-2-yl]-3-methylmorpholine
CID 66467326
N-[[5-chloro-2-(3-methylmorpholin-4-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
CID 114925543
N-[[5-(3-methylmorpholin-4-yl)pyrazin-2-yl]methyl]propan-2-amine
CID 107379181
[4-(3-methylmorpholin-4-yl)-3-pyridinyl]methanamine
CID 81246555
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
azane;3-methyl-4-pyrimidin-4-ylmorpholine
CID 175987866
4-(4-chloro-6-methyl-2-pyridinyl)-3-methylmorpholine
CID 166928502
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine (CID 169061240) is (3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine is [C-]#[N+]Cc1cc(N2CCOC[C@H]2C)nn2cncc12.
What is the InChIKey of (3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?
The InChIKey is XBFPQKKVTDXDLE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15N5O/c1-10-8-19-4-3-17(10)13-5-11(6-14-2)12-7-15-9-18(12)16-13/h5,7,9-10H,3-4,6,8H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine?
(3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine has a molecular weight of 257.30 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(isocyanomethyl)imidazo[1,5-b]pyridazin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 169061240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).