3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea

C25H23N7O5 — CID 139755889

IUPAC3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea
SMILESCOc1ccc(-c2c(C=CCNC(N)=O)c(C)nc(Oc3ccc4c(c3)OCO4)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H23N7O5/c1-14-18(4-3-11-27-25(26)33)21(15-5-7-16(34-2)8-6-15)22(23-29-31-32-30-23)24(28-14)37-17-9-10-19-20(12-17)36-13-35-19/h3-10,12H,11,13H2,1-2H3,(H3,26,27,33)(H,29,30,31,32)
InChIKeyXFQNQMKOQPFRJR-UHFFFAOYSA-N
MW501.50 g/mol
LogP3.45
Rot. Bonds8

About 3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea

3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea (PubChem CID 139755889) has the molecular formula C25H23N7O5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea.

Molecular Properties

Compound Name3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea
PubChem CID139755889
Molecular FormulaC25H23N7O5
Molecular Weight501.50 g/mol
Exact Mass501.18
IUPAC Name3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea
SMILESCOc1ccc(-c2c(C=CCNC(N)=O)c(C)nc(Oc3ccc4c(c3)OCO4)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H23N7O5/c1-14-18(4-3-11-27-25(26)33)21(15-5-7-16(34-2)8-6-15)22(23-29-31-32-30-23)24(28-14)37-17-9-10-19-20(12-17)36-13-35-19/h3-10,12H,11,13H2,1-2H3,(H3,26,27,33)(H,29,30,31,32)
InChIKeyXFQNQMKOQPFRJR-UHFFFAOYSA-N
XLogP3.45
TPSA159.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea?
The IUPAC name of 3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea (CID 139755889) is 3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea.
What is the SMILES notation for 3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea?
The canonical SMILES for 3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea is COc1ccc(-c2c(C=CCNC(N)=O)c(C)nc(Oc3ccc4c(c3)OCO4)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea?
The InChIKey is XFQNQMKOQPFRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O5/c1-14-18(4-3-11-27-25(26)33)21(15-5-7-16(34-2)8-6-15)22(23-29-31-32-30-23)24(28-14)37-17-9-10-19-20(12-17)36-13-35-19/h3-10,12H,11,13H2,1-2H3,(H3,26,27,33)(H,29,30,31,32).
What are the key properties of 3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea?
3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea has a molecular weight of 501.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,3-benzodioxol-5-yloxy)-4-(4-methoxyphenyl)-2-methyl-5-(2H-tetrazol-5-yl)-3-pyridinyl]prop-2-enylurea is sourced from PubChem (CID 139755889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).