2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine

C21H25N5O3 — CID 46225082

IUPAC2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine
SMILESCOCc1nnc(N2CC[C@H](Oc3ccccc3C)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C21H25N5O3/c1-15-6-4-5-7-18(15)29-17-10-11-25(13-17)21-24-23-19(14-27-2)26(21)16-8-9-20(28-3)22-12-16/h4-9,12,17H,10-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyJMGDUUQAXVYNKR-KRWDZBQOSA-N
MW395.46 g/mol
LogP2.78
Rot. Bonds7

About 2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine

2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine (PubChem CID 46225082) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine
PubChem CID46225082
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine
SMILESCOCc1nnc(N2CC[C@H](Oc3ccccc3C)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C21H25N5O3/c1-15-6-4-5-7-18(15)29-17-10-11-25(13-17)21-24-23-19(14-27-2)26(21)16-8-9-20(28-3)22-12-16/h4-9,12,17H,10-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyJMGDUUQAXVYNKR-KRWDZBQOSA-N
XLogP2.78
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine (CID 46225082) is 2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine is COCc1nnc(N2CC[C@H](Oc3ccccc3C)C2)n1-c1ccc(OC)nc1.
What is the InChIKey of 2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine?
The InChIKey is JMGDUUQAXVYNKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-15-6-4-5-7-18(15)29-17-10-11-25(13-17)21-24-23-19(14-27-2)26(21)16-8-9-20(28-3)22-12-16/h4-9,12,17H,10-11,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine?
2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine has a molecular weight of 395.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-(methoxymethyl)-5-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 46225082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).