4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide

C31H35N5O4 — CID 171362238

IUPAC4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide
SMILESCOCC1(CN(C)C(=O)c2ccc(CCn3cc(-c4ccc(-c5cc(OC)ccc5OC)nc4)nn3)cc2)CC1
InChIInChI=1S/C31H35N5O4/c1-35(20-31(14-15-31)21-38-2)30(37)23-7-5-22(6-8-23)13-16-36-19-28(33-34-36)24-9-11-27(32-18-24)26-17-25(39-3)10-12-29(26)40-4/h5-12,17-19H,13-16,20-21H2,1-4H3
InChIKeyMGTHESHOEDYGFD-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.77
Rot. Bonds12

About 4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide

4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide (PubChem CID 171362238) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide
PubChem CID171362238
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide
SMILESCOCC1(CN(C)C(=O)c2ccc(CCn3cc(-c4ccc(-c5cc(OC)ccc5OC)nc4)nn3)cc2)CC1
InChIInChI=1S/C31H35N5O4/c1-35(20-31(14-15-31)21-38-2)30(37)23-7-5-22(6-8-23)13-16-36-19-28(33-34-36)24-9-11-27(32-18-24)26-17-25(39-3)10-12-29(26)40-4/h5-12,17-19H,13-16,20-21H2,1-4H3
InChIKeyMGTHESHOEDYGFD-UHFFFAOYSA-N
XLogP4.77
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide?
The IUPAC name of 4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide (CID 171362238) is 4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide is COCC1(CN(C)C(=O)c2ccc(CCn3cc(-c4ccc(-c5cc(OC)ccc5OC)nc4)nn3)cc2)CC1.
What is the InChIKey of 4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide?
The InChIKey is MGTHESHOEDYGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-35(20-31(14-15-31)21-38-2)30(37)23-7-5-22(6-8-23)13-16-36-19-28(33-34-36)24-9-11-27(32-18-24)26-17-25(39-3)10-12-29(26)40-4/h5-12,17-19H,13-16,20-21H2,1-4H3.
What are the key properties of 4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide?
4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide has a molecular weight of 541.65 g/mol, XLogP of 4.77, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide is sourced from PubChem (CID 171362238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).