N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide

C20H22N6O2 — CID 126920856

IUPACN-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide
SMILESCc1nnc2ccc(N3CC(CNC(=O)C4Cc5ccccc5CO4)C3)nn12
InChIInChI=1S/C20H22N6O2/c1-13-22-23-18-6-7-19(24-26(13)18)25-10-14(11-25)9-21-20(27)17-8-15-4-2-3-5-16(15)12-28-17/h2-7,14,17H,8-12H2,1H3,(H,21,27)
InChIKeyUBDIWXVDCGHCAO-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.13
Rot. Bonds4

About N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide

N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide (PubChem CID 126920856) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide
PubChem CID126920856
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide
SMILESCc1nnc2ccc(N3CC(CNC(=O)C4Cc5ccccc5CO4)C3)nn12
InChIInChI=1S/C20H22N6O2/c1-13-22-23-18-6-7-19(24-26(13)18)25-10-14(11-25)9-21-20(27)17-8-15-4-2-3-5-16(15)12-28-17/h2-7,14,17H,8-12H2,1H3,(H,21,27)
InChIKeyUBDIWXVDCGHCAO-UHFFFAOYSA-N
XLogP1.13
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1,2-oxazole-5-carboxamide
CID 126920807
N-[(3-methylthiophen-2-yl)methyl]-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine
CID 126920962
2-(2-bromophenyl)-1-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 154883789
1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 42654286
N-(furan-2-ylmethyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29133390
N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoline-8-sulfonamide
CID 126920880
N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 126921971
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-phenyltriazole-4-carboxamide
CID 126922369
5,6-dimethyl-N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 126921065
N-[[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 126921969
N-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
CID 126922420
1-(cyclopropylmethyl)-3-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]pyrazin-2-one
CID 126921076

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide?
The IUPAC name of N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide (CID 126920856) is N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide.
What is the SMILES notation for N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide?
The canonical SMILES for N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide is Cc1nnc2ccc(N3CC(CNC(=O)C4Cc5ccccc5CO4)C3)nn12.
What is the InChIKey of N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide?
The InChIKey is UBDIWXVDCGHCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-22-23-18-6-7-19(24-26(13)18)25-10-14(11-25)9-21-20(27)17-8-15-4-2-3-5-16(15)12-28-17/h2-7,14,17H,8-12H2,1H3,(H,21,27).
What are the key properties of N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide?
N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]-3,4-dihydro-1H-isochromene-3-carboxamide is sourced from PubChem (CID 126920856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).