methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate

C30H31N3O5 — CID 101197728

IUPACmethyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1nnn2c1[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2C
InChIInChI=1S/C30H31N3O5/c1-21-27(36-18-22-12-6-3-7-13-22)29(38-20-24-16-10-5-11-17-24)28(37-19-23-14-8-4-9-15-23)26-25(30(34)35-2)31-32-33(21)26/h3-17,21,27-29H,18-20H2,1-2H3/t21-,27-,28-,29-/m1/s1
InChIKeyGNHHMWIDWKILOX-MQTVTHGDSA-N
MW513.59 g/mol
LogP5.07
Rot. Bonds10

About methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate

methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 101197728) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate
PubChem CID101197728
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Namemethyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1nnn2c1[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2C
InChIInChI=1S/C30H31N3O5/c1-21-27(36-18-22-12-6-3-7-13-22)29(38-20-24-16-10-5-11-17-24)28(37-19-23-14-8-4-9-15-23)26-25(30(34)35-2)31-32-33(21)26/h3-17,21,27-29H,18-20H2,1-2H3/t21-,27-,28-,29-/m1/s1
InChIKeyGNHHMWIDWKILOX-MQTVTHGDSA-N
XLogP5.07
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate (CID 101197728) is methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate is COC(=O)c1nnn2c1[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]2C.
What is the InChIKey of methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is GNHHMWIDWKILOX-MQTVTHGDSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-21-27(36-18-22-12-6-3-7-13-22)29(38-20-24-16-10-5-11-17-24)28(37-19-23-14-8-4-9-15-23)26-25(30(34)35-2)31-32-33(21)26/h3-17,21,27-29H,18-20H2,1-2H3/t21-,27-,28-,29-/m1/s1.
What are the key properties of methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate?
methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 513.59 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 101197728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).