2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid

C25H26N2O4S — CID 118563156

IUPAC2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N(S(C)(=O)=O)Cc2nc(C)ccc2-3)cc1
InChIInChI=1S/C25H26N2O4S/c1-14-6-9-18(10-7-14)23-17(4)24-19-11-8-15(2)26-21(19)13-27(32(5,30)31)25(24)16(3)20(23)12-22(28)29/h6-11H,12-13H2,1-5H3,(H,28,29)
InChIKeyCZIDJWMEHAWVMS-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.56
Rot. Bonds4

About 2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid

2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid (PubChem CID 118563156) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid
PubChem CID118563156
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N(S(C)(=O)=O)Cc2nc(C)ccc2-3)cc1
InChIInChI=1S/C25H26N2O4S/c1-14-6-9-18(10-7-14)23-17(4)24-19-11-8-15(2)26-21(19)13-27(32(5,30)31)25(24)16(3)20(23)12-22(28)29/h6-11H,12-13H2,1-5H3,(H,28,29)
InChIKeyCZIDJWMEHAWVMS-UHFFFAOYSA-N
XLogP4.56
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid?
The IUPAC name of 2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid (CID 118563156) is 2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid.
What is the SMILES notation for 2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid?
The canonical SMILES for 2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N(S(C)(=O)=O)Cc2nc(C)ccc2-3)cc1.
What is the InChIKey of 2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid?
The InChIKey is CZIDJWMEHAWVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-14-6-9-18(10-7-14)23-17(4)24-19-11-8-15(2)26-21(19)13-27(32(5,30)31)25(24)16(3)20(23)12-22(28)29/h6-11H,12-13H2,1-5H3,(H,28,29).
What are the key properties of 2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid?
2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid has a molecular weight of 450.56 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7,10-trimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[f][1,7]naphthyridin-8-yl]acetic acid is sourced from PubChem (CID 118563156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).