(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H32N2O5S — CID 118583926

IUPAC(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cccnc2-3)cc1
InChIInChI=1S/C28H32N2O5S/c1-16-10-12-19(13-11-16)21-17(2)23-24-20(9-8-14-29-24)15-30(36(7,33)34)25(23)18(3)22(21)26(27(31)32)35-28(4,5)6/h8-14,26H,15H2,1-7H3,(H,31,32)/t26-/m0/s1
InChIKeyIZKHNJOFCQAODJ-SANMLTNESA-N
MW508.64 g/mol
LogP5.56
Rot. Bonds5

About (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118583926) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118583926
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Name(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cccnc2-3)cc1
InChIInChI=1S/C28H32N2O5S/c1-16-10-12-19(13-11-16)21-17(2)23-24-20(9-8-14-29-24)15-30(36(7,33)34)25(23)18(3)22(21)26(27(31)32)35-28(4,5)6/h8-14,26H,15H2,1-7H3,(H,31,32)/t26-/m0/s1
InChIKeyIZKHNJOFCQAODJ-SANMLTNESA-N
XLogP5.56
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-2-(trifluoromethyl)-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118584090
(2S)-2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563116
(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563180
(2S)-2-[4-fluoro-7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[c][2,7]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583986
(2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118584009
(2S)-2-[7-fluoro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583942
(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583935
(2S)-2-[8-cyano-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563216
(2S)-2-[7-fluoro-8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583954
(2S)-2-[2-(3-amino-4-chloro-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563242
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563230
2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 144931652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118583926) is (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cccnc2-3)cc1.
What is the InChIKey of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IZKHNJOFCQAODJ-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-16-10-12-19(13-11-16)21-17(2)23-24-20(9-8-14-29-24)15-30(36(7,33)34)25(23)18(3)22(21)26(27(31)32)35-28(4,5)6/h8-14,26H,15H2,1-7H3,(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 508.64 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118583926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).