tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate

C24H33ClN4O6 — CID 155579940

IUPACtert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(c1nc(Cl)nn2c([C@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)ccc12)C1CCCC1
InChIInChI=1S/C24H33ClN4O6/c1-23(2,3)35-22(31)28(13-8-6-7-9-13)20-15-11-10-14(29(15)27-21(25)26-20)17-19-18(16(12-30)32-17)33-24(4,5)34-19/h10-11,13,16-19,30H,6-9,12H2,1-5H3/t16-,17-,18-,19+/m1/s1
InChIKeyWQVIHHXZLLMXLE-MKXGPGLRSA-N
MW509.00 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate

tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate (PubChem CID 155579940) has the molecular formula C24H33ClN4O6 and a molecular weight of 509.00 g/mol. Its IUPAC name is tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate
PubChem CID155579940
Molecular FormulaC24H33ClN4O6
Molecular Weight509.00 g/mol
Exact Mass508.21
IUPAC Nametert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(c1nc(Cl)nn2c([C@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)ccc12)C1CCCC1
InChIInChI=1S/C24H33ClN4O6/c1-23(2,3)35-22(31)28(13-8-6-7-9-13)20-15-11-10-14(29(15)27-21(25)26-20)17-19-18(16(12-30)32-17)33-24(4,5)34-19/h10-11,13,16-19,30H,6-9,12H2,1-5H3/t16-,17-,18-,19+/m1/s1
InChIKeyWQVIHHXZLLMXLE-MKXGPGLRSA-N
XLogP4.02
TPSA107.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.00
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
The IUPAC name of tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate (CID 155579940) is tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate.
What is the SMILES notation for tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
The canonical SMILES for tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate is CC(C)(C)OC(=O)N(c1nc(Cl)nn2c([C@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)ccc12)C1CCCC1.
What is the InChIKey of tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
The InChIKey is WQVIHHXZLLMXLE-MKXGPGLRSA-N. The full InChI is InChI=1S/C24H33ClN4O6/c1-23(2,3)35-22(31)28(13-8-6-7-9-13)20-15-11-10-14(29(15)27-21(25)26-20)17-19-18(16(12-30)32-17)33-24(4,5)34-19/h10-11,13,16-19,30H,6-9,12H2,1-5H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate has a molecular weight of 509.00 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate is sourced from PubChem (CID 155579940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).