methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate

C18H21N3O3 — CID 167350281

IUPACmethyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCOC(=O)c1cc2cc(C3CCOC(C)(C)C3)cnn2c1CC#N
InChIInChI=1S/C18H21N3O3/c1-18(2)10-12(5-7-24-18)13-8-14-9-15(17(22)23-3)16(4-6-19)21(14)20-11-13/h8-9,11-12H,4-5,7,10H2,1-3H3
InChIKeyNLAFTZJQKGUBIE-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.86
Rot. Bonds3

About methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate

methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 167350281) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID167350281
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCOC(=O)c1cc2cc(C3CCOC(C)(C)C3)cnn2c1CC#N
InChIInChI=1S/C18H21N3O3/c1-18(2)10-12(5-7-24-18)13-8-14-9-15(17(22)23-3)16(4-6-19)21(14)20-11-13/h8-9,11-12H,4-5,7,10H2,1-3H3
InChIKeyNLAFTZJQKGUBIE-UHFFFAOYSA-N
XLogP2.86
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate with MolForge

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Related Compounds

methyl 3-(cyanomethyl)-7-(2,2-dimethyloxan-4-yl)-6-fluoroindolizine-2-carboxylate
CID 167350202
methyl 5-(1-cyanocyclopropyl)-2-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 167350114
methyl 6-[(2,2-dimethyloxan-4-yl)amino]pyrazine-2-carboxylate
CID 83028949
N-(cyanomethyl)-N'-(2,2-dimethyloxan-4-yl)oxamide
CID 83028549
3-(2,2-dimethyloxan-4-yl)phenol
CID 155395042
6-(2,2-dimethyloxan-4-yl)quinoline-4-carboxylic acid
CID 175960459
methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate
CID 113336621
2-(cyanomethyl)-N-[[1-(2,2-dimethyloxane-4-carbonyl)pyrrolidin-2-yl]methyl]benzamide
CID 167840807
1-(1-cyanocyclopropyl)-6-(2,2-dimethyloxan-4-yl)indolizine-2-carboxylic acid
CID 167350443
5-chloro-2-[(2,2-dimethyloxan-4-yl)amino]pyridine-4-carboxylic acid
CID 114919895
methyl 2-[(2,2-dimethyloxan-4-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 83039056
6-[(2,2-dimethyloxan-4-yl)amino]pyridine-3-carboxamide
CID 113336597

Frequently Asked Questions

What is the IUPAC name of methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 167350281) is methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate is COC(=O)c1cc2cc(C3CCOC(C)(C)C3)cnn2c1CC#N.
What is the InChIKey of methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is NLAFTZJQKGUBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(2)10-12(5-7-24-18)13-8-14-9-15(17(22)23-3)16(4-6-19)21(14)20-11-13/h8-9,11-12H,4-5,7,10H2,1-3H3.
What are the key properties of methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate?
methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(cyanomethyl)-3-(2,2-dimethyloxan-4-yl)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 167350281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).