methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate

C26H32N4O6 — CID 169248042

IUPACmethyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate
SMILESCCC[C@H](CC)Oc1ccc(C(=O)OC)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIInChI=1S/C26H32N4O6/c1-7-9-18(8-2)36-22-12-10-17(26(32)35-6)14-20(22)27-25(31)24-16(3)30(29-28-24)21-15-19(33-4)11-13-23(21)34-5/h10-15,18H,7-9H2,1-6H3,(H,27,31)/t18-/m0/s1
InChIKeyBBIKGMAYADRVGI-SFHVURJKSA-N
MW496.56 g/mol
LogP4.59
Rot. Bonds11

About methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate

methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate (PubChem CID 169248042) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate
PubChem CID169248042
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Namemethyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate
SMILESCCC[C@H](CC)Oc1ccc(C(=O)OC)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIInChI=1S/C26H32N4O6/c1-7-9-18(8-2)36-22-12-10-17(26(32)35-6)14-20(22)27-25(31)24-16(3)30(29-28-24)21-15-19(33-4)11-13-23(21)34-5/h10-15,18H,7-9H2,1-6H3,(H,27,31)/t18-/m0/s1
InChIKeyBBIKGMAYADRVGI-SFHVURJKSA-N
XLogP4.59
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate?
The IUPAC name of methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate (CID 169248042) is methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate?
The canonical SMILES for methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate is CCC[C@H](CC)Oc1ccc(C(=O)OC)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C.
What is the InChIKey of methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate?
The InChIKey is BBIKGMAYADRVGI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-7-9-18(8-2)36-22-12-10-17(26(32)35-6)14-20(22)27-25(31)24-16(3)30(29-28-24)21-15-19(33-4)11-13-23(21)34-5/h10-15,18H,7-9H2,1-6H3,(H,27,31)/t18-/m0/s1.
What are the key properties of methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate?
methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate has a molecular weight of 496.56 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]-4-[(3S)-hexan-3-yl]oxybenzoate is sourced from PubChem (CID 169248042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).