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

C20H25N5O6 — CID 130206972

IUPACtert-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
SMILESCC(C)(C)OC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO)[C@H]4OC(C)(C)O[C@@H]34)ccc12
InChIInChI=1S/C20H25N5O6/c1-18(2,3)31-17(27)24-16-12-7-6-11(25(12)23-10-22-16)13-14-15(30-19(4,5)28-14)20(8-21,9-26)29-13/h6-7,10,13-15,26H,9H2,1-5H3,(H,22,23,24,27)/t13-,14-,15-,20+/m0/s1
InChIKeySXLDXPVYLVOFNS-VPCSNGCSSA-N
MW431.45 g/mol
LogP1.92
Rot. Bonds3

About 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

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 (PubChem CID 130206972) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID130206972
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO)[C@H]4OC(C)(C)O[C@@H]34)ccc12
InChIInChI=1S/C20H25N5O6/c1-18(2,3)31-17(27)24-16-12-7-6-11(25(12)23-10-22-16)13-14-15(30-19(4,5)28-14)20(8-21,9-26)29-13/h6-7,10,13-15,26H,9H2,1-5H3,(H,22,23,24,27)/t13-,14-,15-,20+/m0/s1
InChIKeySXLDXPVYLVOFNS-VPCSNGCSSA-N
XLogP1.92
TPSA140.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 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
[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
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,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
[(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
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 3-fluoro-2,2-dimethylpropanoate
CID 169174627
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
[(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
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]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]acetamide
CID 130206911
[(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 ethyl carbonate
CID 169175001

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO)[C@H]4OC(C)(C)O[C@@H]34)ccc12.
What is the InChIKey of 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?
The InChIKey is SXLDXPVYLVOFNS-VPCSNGCSSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-18(2,3)31-17(27)24-16-12-7-6-11(25(12)23-10-22-16)13-14-15(30-19(4,5)28-14)20(8-21,9-26)29-13/h6-7,10,13-15,26H,9H2,1-5H3,(H,22,23,24,27)/t13-,14-,15-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 431.45 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130206972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).