7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine

C22H33N3O3 — CID 89143690

IUPAC7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESC=C[C@]1(c2ccc3c(C)ncnn23)C[C@H](OCCCC)[C@@H](COCCCC)O1
InChIInChI=1S/C22H33N3O3/c1-5-8-12-26-15-20-19(27-13-9-6-2)14-22(7-3,28-20)21-11-10-18-17(4)23-16-24-25(18)21/h7,10-11,16,19-20H,3,5-6,8-9,12-15H2,1-2,4H3/t19-,20+,22+/m0/s1
InChIKeyXBMAPXXOWOJHBE-TUNNFDKTSA-N
MW387.52 g/mol
LogP4.21
Rot. Bonds11

About 7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine

7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 89143690) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID89143690
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine
SMILESC=C[C@]1(c2ccc3c(C)ncnn23)C[C@H](OCCCC)[C@@H](COCCCC)O1
InChIInChI=1S/C22H33N3O3/c1-5-8-12-26-15-20-19(27-13-9-6-2)14-22(7-3,28-20)21-11-10-18-17(4)23-16-24-25(18)21/h7,10-11,16,19-20H,3,5-6,8-9,12-15H2,1-2,4H3/t19-,20+,22+/m0/s1
InChIKeyXBMAPXXOWOJHBE-TUNNFDKTSA-N
XLogP4.21
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4S,5R)-4-butoxy-5-(butoxymethyl)-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 66807133
7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 69264266
7-[(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-2-ethynyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 121313202
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-octoxyethyl hydrogen phosphate
CID 165001981
(4S,5R)-2-methoxy-4-pentoxy-5-(pentoxymethyl)oxolan-2-ol
CID 87604924
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyanoimidazol-1-yl)-3-octadecoxypropyl] hydrogen phosphate
CID 167002291
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167002441
[(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 170088450
[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) 3-nonoxypropyl phosphate
CID 167057386
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1-(6-cyanopyridazin-3-yl)oxy-3-octadecoxypropan-2-yl] hydrogen phosphate
CID 167021731
2-butoxy-5-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-4-methylpyrimidine
CID 118005447
[(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170090195

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine (CID 89143690) is 7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine is C=C[C@]1(c2ccc3c(C)ncnn23)C[C@H](OCCCC)[C@@H](COCCCC)O1.
What is the InChIKey of 7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is XBMAPXXOWOJHBE-TUNNFDKTSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-5-8-12-26-15-20-19(27-13-9-6-2)14-22(7-3,28-20)21-11-10-18-17(4)23-16-24-25(18)21/h7,10-11,16,19-20H,3,5-6,8-9,12-15H2,1-2,4H3/t19-,20+,22+/m0/s1.
What are the key properties of 7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine?
7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 387.52 g/mol, XLogP of 4.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,4S,5R)-4-butoxy-5-(butoxymethyl)-2-ethenyloxolan-2-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 89143690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).