[2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate

C23H27N5O5 — CID 162759237

IUPAC[2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
SMILESCCOC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)c1nc(-c2cc(C)cc(C)c2)n(C)n1
InChIInChI=1S/C23H27N5O5/c1-7-32-23(30)33-19-17(31-6)8-9-24-18(19)22(29)25-15(4)20-26-21(28(5)27-20)16-11-13(2)10-14(3)12-16/h8-12,15H,7H2,1-6H3,(H,25,29)/t15-/m0/s1
InChIKeyYAENOVJTVNYHJH-HNNXBMFYSA-N
MW453.50 g/mol
LogP3.53
Rot. Bonds7

About [2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate

[2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate (PubChem CID 162759237) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is [2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate.

Molecular Properties

Compound Name[2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
PubChem CID162759237
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name[2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
SMILESCCOC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)c1nc(-c2cc(C)cc(C)c2)n(C)n1
InChIInChI=1S/C23H27N5O5/c1-7-32-23(30)33-19-17(31-6)8-9-24-18(19)22(29)25-15(4)20-26-21(28(5)27-20)16-11-13(2)10-14(3)12-16/h8-12,15H,7H2,1-6H3,(H,25,29)/t15-/m0/s1
InChIKeyYAENOVJTVNYHJH-HNNXBMFYSA-N
XLogP3.53
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 162759322
[4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate
CID 162759083
[2-[[(1S)-1-[5-[bis(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758981
[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759344
ethyl [2-[[(1S)-1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] carbonate
CID 172805572
ethyl [4-methoxy-2-[[(1S)-1-[5-(3-phenylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] carbonate
CID 162759187
[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759122
[2-[[(2S)-1-[[(2S)-1,1-bis(4-methylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758929
[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758846
[2-[[(1S)-1-(5-benzhydryl-1-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759236
[2-[[(2S)-1-[[(2S)-1,1-bis(3,4-dimethoxyphenyl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758831
[4-methoxy-2-[[(1S)-1-[5-(3-phenylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 162759294

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?
The IUPAC name of [2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate (CID 162759237) is [2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate.
What is the SMILES notation for [2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?
The canonical SMILES for [2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate is CCOC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)c1nc(-c2cc(C)cc(C)c2)n(C)n1.
What is the InChIKey of [2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?
The InChIKey is YAENOVJTVNYHJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-7-32-23(30)33-19-17(31-6)8-9-24-18(19)22(29)25-15(4)20-26-21(28(5)27-20)16-11-13(2)10-14(3)12-16/h8-12,15H,7H2,1-6H3,(H,25,29)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?
[2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate has a molecular weight of 453.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate is sourced from PubChem (CID 162759237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).