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

C21H30N4O6 — CID 118070500

IUPACtert-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
SMILESCC[C@]1(CO)O[C@@H](c2ccc3c(NC(=O)OC(C)(C)C)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H30N4O6/c1-7-21(10-26)16-15(28-20(5,6)30-16)14(29-21)12-8-9-13-17(22-11-23-25(12)13)24-18(27)31-19(2,3)4/h8-9,11,14-16,26H,7,10H2,1-6H3,(H,22,23,24,27)/t14-,15-,16-,21+/m0/s1
InChIKeyXSCINAFIZBSRLE-VCAMNPENSA-N
MW434.49 g/mol
LogP2.81
Rot. Bonds4

About 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

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 (PubChem CID 118070500) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118070500
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Nametert-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
SMILESCC[C@]1(CO)O[C@@H](c2ccc3c(NC(=O)OC(C)(C)C)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H30N4O6/c1-7-21(10-26)16-15(28-20(5,6)30-16)14(29-21)12-8-9-13-17(22-11-23-25(12)13)24-18(27)31-19(2,3)4/h8-9,11,14-16,26H,7,10H2,1-6H3,(H,22,23,24,27)/t14-,15-,16-,21+/m0/s1
InChIKeyXSCINAFIZBSRLE-VCAMNPENSA-N
XLogP2.81
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl N-[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]carbamate
CID 130206972
[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
[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
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
[(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
tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 166531311
[(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 (1,1-difluoro-2-methylpropan-2-yl) carbonate
CID 170399722
[(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 3-fluoro-2,2-dimethylpropanoate
CID 169174627
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
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
2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 169175082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@]1(CO)O[C@@H](c2ccc3c(NC(=O)OC(C)(C)C)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is XSCINAFIZBSRLE-VCAMNPENSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-7-21(10-26)16-15(28-20(5,6)30-16)14(29-21)12-8-9-13-17(22-11-23-25(12)13)24-18(27)31-19(2,3)4/h8-9,11,14-16,26H,7,10H2,1-6H3,(H,22,23,24,27)/t14-,15-,16-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.49 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118070500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).