[4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate

C24H29N5O4 — CID 162759083

IUPAC[4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate
SMILESCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)c1nc(-c2ccc(C(C)C)cc2)n(C)n1
InChIInChI=1S/C24H29N5O4/c1-7-19(30)33-21-18(32-6)12-13-25-20(21)24(31)26-15(4)22-27-23(29(5)28-22)17-10-8-16(9-11-17)14(2)3/h8-15H,7H2,1-6H3,(H,26,31)/t15-/m0/s1
InChIKeyVDPYVACVKJKEMR-HNNXBMFYSA-N
MW451.53 g/mol
LogP3.82
Rot. Bonds8

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

[4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate (PubChem CID 162759083) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is [4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate.

Molecular Properties

Compound Name[4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate
PubChem CID162759083
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name[4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate
SMILESCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)c1nc(-c2ccc(C(C)C)cc2)n(C)n1
InChIInChI=1S/C24H29N5O4/c1-7-19(30)33-21-18(32-6)12-13-25-20(21)24(31)26-15(4)22-27-23(29(5)28-22)17-10-8-16(9-11-17)14(2)3/h8-15H,7H2,1-6H3,(H,26,31)/t15-/m0/s1
InChIKeyVDPYVACVKJKEMR-HNNXBMFYSA-N
XLogP3.82
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate with MolForge

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Related Compounds

[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
[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
[2-[[(1S)-1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate
CID 162759035
[2-[[(1S)-1-(5-benzhydryl-1-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759236
[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
[4-methoxy-2-[[(1S)-1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 172709477
[2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
CID 162758959
[2-[[(1S)-1-(5-benzhydryl-2-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759304
[4-methoxy-2-[[(1S)-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 162759175
[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
1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate
CID 177338251

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate?
The IUPAC name of [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) is [4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate.
What is the SMILES notation for [4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate?
The canonical SMILES for [4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate is CCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)c1nc(-c2ccc(C(C)C)cc2)n(C)n1.
What is the InChIKey of [4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate?
The InChIKey is VDPYVACVKJKEMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-7-19(30)33-21-18(32-6)12-13-25-20(21)24(31)26-15(4)22-27-23(29(5)28-22)17-10-8-16(9-11-17)14(2)3/h8-15H,7H2,1-6H3,(H,26,31)/t15-/m0/s1.
What are the key properties of [4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate?
[4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate has a molecular weight of 451.53 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[(1S)-1-[1-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] propanoate is sourced from PubChem (CID 162759083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).