3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid

C26H21N3O5 — CID 70113774

IUPAC3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid
SMILESCc1ccc2c(c1)C=Cc1oc(C)nc1C2c1cn(Cc2cccc(C(=O)O)c2)c(=O)[nH]c1=O
InChIInChI=1S/C26H21N3O5/c1-14-6-8-19-17(10-14)7-9-21-23(27-15(2)34-21)22(19)20-13-29(26(33)28-24(20)30)12-16-4-3-5-18(11-16)25(31)32/h3-11,13,22H,12H2,1-2H3,(H,31,32)(H,28,30,33)
InChIKeyCCQQSTKUNODCTK-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.55
Rot. Bonds4

About 3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid

3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 70113774) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID70113774
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid
SMILESCc1ccc2c(c1)C=Cc1oc(C)nc1C2c1cn(Cc2cccc(C(=O)O)c2)c(=O)[nH]c1=O
InChIInChI=1S/C26H21N3O5/c1-14-6-8-19-17(10-14)7-9-21-23(27-15(2)34-21)22(19)20-13-29(26(33)28-24(20)30)12-16-4-3-5-18(11-16)25(31)32/h3-11,13,22H,12H2,1-2H3,(H,31,32)(H,28,30,33)
InChIKeyCCQQSTKUNODCTK-UHFFFAOYSA-N
XLogP3.55
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid (CID 70113774) is 3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid is Cc1ccc2c(c1)C=Cc1oc(C)nc1C2c1cn(Cc2cccc(C(=O)O)c2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is CCQQSTKUNODCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-14-6-8-19-17(10-14)7-9-21-23(27-15(2)34-21)22(19)20-13-29(26(33)28-24(20)30)12-16-4-3-5-18(11-16)25(31)32/h3-11,13,22H,12H2,1-2H3,(H,31,32)(H,28,30,33).
What are the key properties of 3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid?
3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 455.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5,12-dimethyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-2,4-dioxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 70113774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).