7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid

C19H26N4O6 — CID 170228106

IUPAC7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid
SMILESC1C[C@@H](O[C@@H]1COC(=O)OCCCCCCC(=O)O)C2=CC=C3N2N=CN=C3N
InChIInChI=1S/C19H26N4O6/c20-18-15-8-7-14(23(15)22-12-21-18)16-9-6-13(29-16)11-28-19(26)27-10-4-2-1-3-5-17(24)25/h7-8,12-13,16H,1-6,9-11H2,(H,24,25)(H2,20,21,22)/t13-,16+/m0/s1
InChIKeyAPRAONSVLDDXRF-XJKSGUPXSA-N
MW406.40 g/mol
LogP1.70
Rot. Bonds12

About 7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid

7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid (PubChem CID 170228106) has the molecular formula C19H26N4O6 and a molecular weight of 406.40 g/mol. Its IUPAC name is 7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid.

Molecular Properties

Compound Name7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid
PubChem CID170228106
Molecular FormulaC19H26N4O6
Molecular Weight406.40 g/mol
Exact Mass406.19
IUPAC Name7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid
SMILESC1C[C@@H](O[C@@H]1COC(=O)OCCCCCCC(=O)O)C2=CC=C3N2N=CN=C3N
InChIInChI=1S/C19H26N4O6/c20-18-15-8-7-14(23(15)22-12-21-18)16-9-6-13(29-16)11-28-19(26)27-10-4-2-1-3-5-17(24)25/h7-8,12-13,16H,1-6,9-11H2,(H,24,25)(H2,20,21,22)/t13-,16+/m0/s1
InChIKeyAPRAONSVLDDXRF-XJKSGUPXSA-N
XLogP1.70
TPSA138.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity551

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid?
The IUPAC name of 7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid (CID 170228106) is 7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid.
What is the SMILES notation for 7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid?
The canonical SMILES for 7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid is C1C[C@@H](O[C@@H]1COC(=O)OCCCCCCC(=O)O)C2=CC=C3N2N=CN=C3N.
What is the InChIKey of 7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid?
The InChIKey is APRAONSVLDDXRF-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H26N4O6/c20-18-15-8-7-14(23(15)22-12-21-18)16-9-6-13(29-16)11-28-19(26)27-10-4-2-1-3-5-17(24)25/h7-8,12-13,16H,1-6,9-11H2,(H,24,25)(H2,20,21,22)/t13-,16+/m0/s1.
What are the key properties of 7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid?
7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid has a molecular weight of 406.40 g/mol, XLogP of 1.70, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid is sourced from PubChem (CID 170228106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).