7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine

C18H25N3O3 — CID 118068927

IUPAC7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESCCC1(CC)O[C@@H](c2ccc3c(C)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H25N3O3/c1-6-18(7-2)16-15(22-17(4,5)24-16)14(23-18)13-9-8-12-11(3)19-10-20-21(12)13/h8-10,14-16H,6-7H2,1-5H3/t14-,15-,16-/m0/s1
InChIKeyANQOVTLQDDLUCW-JYJNAYRXSA-N
MW331.42 g/mol
LogP3.19
Rot. Bonds3

About 7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine

7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118068927) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID118068927
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESCCC1(CC)O[C@@H](c2ccc3c(C)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H25N3O3/c1-6-18(7-2)16-15(22-17(4,5)24-16)14(23-18)13-9-8-12-11(3)19-10-20-21(12)13/h8-10,14-16H,6-7H2,1-5H3/t14-,15-,16-/m0/s1
InChIKeyANQOVTLQDDLUCW-JYJNAYRXSA-N
XLogP3.19
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine with MolForge

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Related Compounds

[7-[(3aS,6S,6aS)-4,4-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid
CID 118060958
tert-butyl N-[7-[(3aS,4R,6S,6aS)-4-ethyl-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 118070500
7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 158960252
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl ethyl carbonate
CID 169175001
[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid
CID 166731816
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl hydrogen carbonate
CID 172556338
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-ethylbutanoate
CID 169174458
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl methyl carbonate
CID 169175005
tert-butyl N-[7-[(3aS,4R,6S,6aS)-4-(hydroxymethyl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 170218948
2-[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]-4,4-dimethylpentanoic acid
CID 174241349
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4,4-dimethylpentanoate
CID 169174449
(3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
CID 177074760

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine (CID 118068927) is 7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine is CCC1(CC)O[C@@H](c2ccc3c(C)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is ANQOVTLQDDLUCW-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-6-18(7-2)16-15(22-17(4,5)24-16)14(23-18)13-9-8-12-11(3)19-10-20-21(12)13/h8-10,14-16H,6-7H2,1-5H3/t14-,15-,16-/m0/s1.
What are the key properties of 7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 331.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,6S,6aS)-4,4-diethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118068927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).