methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate

C22H27N5O5 — CID 176815277

IUPACmethyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)ccc1C(=O)N(C)C
InChIInChI=1S/C22H27N5O5/c1-25(2)22(30)18-7-6-16(13-19(18)32-15-21(29)31-3)17-5-4-10-26(14-17)20(28)8-11-27-12-9-23-24-27/h5-7,9,12-13H,4,8,10-11,14-15H2,1-3H3
InChIKeyFEHPFEQRIOOEQR-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.24
Rot. Bonds8

About methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate

methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate (PubChem CID 176815277) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate
PubChem CID176815277
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Namemethyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)ccc1C(=O)N(C)C
InChIInChI=1S/C22H27N5O5/c1-25(2)22(30)18-7-6-16(13-19(18)32-15-21(29)31-3)17-5-4-10-26(14-17)20(28)8-11-27-12-9-23-24-27/h5-7,9,12-13H,4,8,10-11,14-15H2,1-3H3
InChIKeyFEHPFEQRIOOEQR-UHFFFAOYSA-N
XLogP1.24
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-hydroxy-N,N-dimethyl-4-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]benzamide
CID 176815292
N,N-dimethyl-4-phenoxy-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 177170048
8-(2-methoxyphenyl)-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]naphthalene-2-carboxamide
CID 176815285
1-[2-(2-methoxyphenyl)-4-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridin-2-one
CID 176815279
N,N-dimethyl-3-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-6-carboxamide
CID 177171981
N,N,1,7-tetramethyl-2-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]indole-5-carboxamide
CID 176933015
1-[5-(2-pyridazin-3-yl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177170462
1-[5-[2-(6-methyl-3-pyridinyl)-1-benzofuran-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171457
N,N-dimethyl-7-phenyl-2-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-5-carboxamide
CID 177170767
7-(1H-indazol-5-yl)-N,N-dimethyl-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
CID 177171527
N,N-dimethyl-7-(piperidin-1-ylmethyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
CID 177171131
7-fluoro-4-(3-methoxy-5-methyl-4-pyridinyl)-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 177171937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate (CID 176815277) is methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate is COC(=O)COc1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)ccc1C(=O)N(C)C.
What is the InChIKey of methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate?
The InChIKey is FEHPFEQRIOOEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-25(2)22(30)18-7-6-16(13-19(18)32-15-21(29)31-3)17-5-4-10-26(14-17)20(28)8-11-27-12-9-23-24-27/h5-7,9,12-13H,4,8,10-11,14-15H2,1-3H3.
What are the key properties of methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate?
methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate has a molecular weight of 441.49 g/mol, XLogP of 1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylcarbamoyl)-5-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]phenoxy]acetate is sourced from PubChem (CID 176815277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).