2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate

C20H23N5O6 — CID 169175124

IUPAC2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
SMILESCC(C)COC(=O)Nc1ncnn2c([C@@H]3O[C@]4(C#N)C(O)[C@@]45OC(C)(C)O[C@@H]35)ccc12
InChIInChI=1S/C20H23N5O6/c1-10(2)7-28-17(27)24-15-12-6-5-11(25(12)23-9-22-15)13-14-20(31-18(3,4)30-14)16(26)19(20,8-21)29-13/h5-6,9-10,13-14,16,26H,7H2,1-4H3,(H,22,23,24,27)/t13-,14-,16?,19+,20+/m0/s1
InChIKeyCKRWCWLWFMVFDW-CLTAVJLMSA-N
MW429.43 g/mol
LogP1.53
Rot. Bonds4

About 2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate

2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate (PubChem CID 169175124) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
PubChem CID169175124
Molecular FormulaC20H23N5O6
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
SMILESCC(C)COC(=O)Nc1ncnn2c([C@@H]3O[C@]4(C#N)C(O)[C@@]45OC(C)(C)O[C@@H]35)ccc12
InChIInChI=1S/C20H23N5O6/c1-10(2)7-28-17(27)24-15-12-6-5-11(25(12)23-9-22-15)13-14-20(31-18(3,4)30-14)16(26)19(20,8-21)29-13/h5-6,9-10,13-14,16,26H,7H2,1-4H3,(H,22,23,24,27)/t13-,14-,16?,19+,20+/m0/s1
InChIKeyCKRWCWLWFMVFDW-CLTAVJLMSA-N
XLogP1.53
TPSA140.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate with MolForge

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Related Compounds

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
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,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-(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
[(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
2-methylpropyl N-(7-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)carbamate
CID 170400745
[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
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate
CID 169174973
[(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
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
[(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 2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate (CID 169175124) is 2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate is CC(C)COC(=O)Nc1ncnn2c([C@@H]3O[C@]4(C#N)C(O)[C@@]45OC(C)(C)O[C@@H]35)ccc12.
What is the InChIKey of 2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The InChIKey is CKRWCWLWFMVFDW-CLTAVJLMSA-N. The full InChI is InChI=1S/C20H23N5O6/c1-10(2)7-28-17(27)24-15-12-6-5-11(25(12)23-9-22-15)13-14-20(31-18(3,4)30-14)16(26)19(20,8-21)29-13/h5-6,9-10,13-14,16,26H,7H2,1-4H3,(H,22,23,24,27)/t13-,14-,16?,19+,20+/m0/s1.
What are the key properties of 2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate has a molecular weight of 429.43 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate is sourced from PubChem (CID 169175124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).