(2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H30N2O4 — CID 118563128

About (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563128) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118563128
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C=Cc1cnc2c(c1)c(=O)[nH]c1c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(C)cc3)c(C)c12
• InChI: InChI=1S/C29H30N2O4/c1-8-18-13-20-25(30-14-18)23-16(3)21(19-11-9-15(2)10-12-19)22(17(4)24(23)31-27(20)32)26(28(33)34)35-29(5,6)7/h8-14,26H,1H2,2-7H3,(H,31,32)(H,33,34)/t26-/m0/s1
• InChIKey: ZXCYHTHWWUMUGM-SANMLTNESA-N
• XLogP: 6.25
• TPSA: 92.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563128) is (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=Cc1cnc2c(c1)c(=O)[nH]c1c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(C)cc3)c(C)c12.

What is the InChIKey of (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ZXCYHTHWWUMUGM-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N2O4/c1-8-18-13-20-25(30-14-18)23-16(3)21(19-11-9-15(2)10-12-19)22(17(4)24(23)31-27(20)32)26(28(33)34)35-29(5,6)7/h8-14,26H,1H2,2-7H3,(H,31,32)(H,33,34)/t26-/m0/s1.

What are the key properties of (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 470.57 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-ethenyl-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).