3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde

C28H30N6O8 — CID 118731466

IUPAC3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCOc1cc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C28H30N6O8/c1-31-23-25(32(2)28(37)33(3)26(23)36)29-27(31)42-19-9-8-15(10-20(19)38-4)18-13-17(30-34(18)14-35)16-11-21(39-5)24(41-7)22(12-16)40-6/h8-12,14,18H,13H2,1-7H3
InChIKeyOFWLJMKWANGWHE-UHFFFAOYSA-N
MW578.58 g/mol
LogP2.10
Rot. Bonds9

About 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde

3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 118731466) has the molecular formula C28H30N6O8 and a molecular weight of 578.58 g/mol. Its IUPAC name is 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID118731466
Molecular FormulaC28H30N6O8
Molecular Weight578.58 g/mol
Exact Mass578.21
IUPAC Name3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESCOc1cc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C28H30N6O8/c1-31-23-25(32(2)28(37)33(3)26(23)36)29-27(31)42-19-9-8-15(10-20(19)38-4)18-13-17(30-34(18)14-35)16-11-21(39-5)24(41-7)22(12-16)40-6/h8-12,14,18H,13H2,1-7H3
InChIKeyOFWLJMKWANGWHE-UHFFFAOYSA-N
XLogP2.10
TPSA140.64 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde (CID 118731466) is 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde is COc1cc(C2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C=O)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is OFWLJMKWANGWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O8/c1-31-23-25(32(2)28(37)33(3)26(23)36)29-27(31)42-19-9-8-15(10-20(19)38-4)18-13-17(30-34(18)14-35)16-11-21(39-5)24(41-7)22(12-16)40-6/h8-12,14,18H,13H2,1-7H3.
What are the key properties of 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 578.58 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 118731466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).