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

C27H28N2O4 — CID 118583965

IUPAC(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c(=O)c4cccnc4c3c2C)cc1
InChIInChI=1S/C27H28N2O4/c1-14-9-11-17(12-10-14)19-15(2)21-22(29-25(30)18-8-7-13-28-23(18)21)16(3)20(19)24(26(31)32)33-27(4,5)6/h7-13,24H,1-6H3,(H,29,30)(H,31,32)/t24-/m0/s1
InChIKeyHRZRJCQWXPNVJA-DEOSSOPVSA-N
MW444.53 g/mol
LogP5.61
Rot. Bonds4

About (2S)-2-[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-[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 118583965) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S)-2-[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-[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 CID118583965
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c(=O)c4cccnc4c3c2C)cc1
InChIInChI=1S/C27H28N2O4/c1-14-9-11-17(12-10-14)19-15(2)21-22(29-25(30)18-8-7-13-28-23(18)21)16(3)20(19)24(26(31)32)33-27(4,5)6/h7-13,24H,1-6H3,(H,29,30)(H,31,32)/t24-/m0/s1
InChIKeyHRZRJCQWXPNVJA-DEOSSOPVSA-N
XLogP5.61
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[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-[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 118583965) is (2S)-2-[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-[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-[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 Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c(=O)c4cccnc4c3c2C)cc1.
What is the InChIKey of (2S)-2-[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 HRZRJCQWXPNVJA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-14-9-11-17(12-10-14)19-15(2)21-22(29-25(30)18-8-7-13-28-23(18)21)16(3)20(19)24(26(31)32)33-27(4,5)6/h7-13,24H,1-6H3,(H,29,30)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[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-[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 444.53 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[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 118583965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).