methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate

C20H20IN5O3 — CID 138459059

IUPACmethyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1OCC1CC(n2cnnc2-c2cccc(N)n2)C1
InChIInChI=1S/C20H20IN5O3/c1-28-20(27)15-9-13(21)5-6-17(15)29-10-12-7-14(8-12)26-11-23-25-19(26)16-3-2-4-18(22)24-16/h2-6,9,11-12,14H,7-8,10H2,1H3,(H2,22,24)
InChIKeyGKOQTNFCDWVZGX-UHFFFAOYSA-N
MW505.32 g/mol
LogP3.34
Rot. Bonds6

About methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate

methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate (PubChem CID 138459059) has the molecular formula C20H20IN5O3 and a molecular weight of 505.32 g/mol. Its IUPAC name is methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate
PubChem CID138459059
Molecular FormulaC20H20IN5O3
Molecular Weight505.32 g/mol
Exact Mass505.06
IUPAC Namemethyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1OCC1CC(n2cnnc2-c2cccc(N)n2)C1
InChIInChI=1S/C20H20IN5O3/c1-28-20(27)15-9-13(21)5-6-17(15)29-10-12-7-14(8-12)26-11-23-25-19(26)16-3-2-4-18(22)24-16/h2-6,9,11-12,14H,7-8,10H2,1H3,(H2,22,24)
InChIKeyGKOQTNFCDWVZGX-UHFFFAOYSA-N
XLogP3.34
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate?
The IUPAC name of methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate (CID 138459059) is methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate.
What is the SMILES notation for methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate?
The canonical SMILES for methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate is COC(=O)c1cc(I)ccc1OCC1CC(n2cnnc2-c2cccc(N)n2)C1.
What is the InChIKey of methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate?
The InChIKey is GKOQTNFCDWVZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN5O3/c1-28-20(27)15-9-13(21)5-6-17(15)29-10-12-7-14(8-12)26-11-23-25-19(26)16-3-2-4-18(22)24-16/h2-6,9,11-12,14H,7-8,10H2,1H3,(H2,22,24).
What are the key properties of methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate?
methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate has a molecular weight of 505.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate is sourced from PubChem (CID 138459059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).