bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate

C34H32N2O4 — CID 171329113

IUPACbis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate
SMILESCC(C)COC(=O)c1cc(-c2ccccc2)nc2cc3nc(-c4ccccc4)cc(C(=O)OCC(C)C)c3cc12
InChIInChI=1S/C34H32N2O4/c1-21(2)19-39-33(37)27-16-29(23-11-7-5-8-12-23)35-31-18-32-26(15-25(27)31)28(34(38)40-20-22(3)4)17-30(36-32)24-13-9-6-10-14-24/h5-18,21-22H,19-20H2,1-4H3
InChIKeyPSTFSRVHPMITNS-UHFFFAOYSA-N
MW532.64 g/mol
LogP7.74
Rot. Bonds8

About bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate

bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate (PubChem CID 171329113) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate
PubChem CID171329113
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Namebis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate
SMILESCC(C)COC(=O)c1cc(-c2ccccc2)nc2cc3nc(-c4ccccc4)cc(C(=O)OCC(C)C)c3cc12
InChIInChI=1S/C34H32N2O4/c1-21(2)19-39-33(37)27-16-29(23-11-7-5-8-12-23)35-31-18-32-26(15-25(27)31)28(34(38)40-20-22(3)4)17-30(36-32)24-13-9-6-10-14-24/h5-18,21-22H,19-20H2,1-4H3
InChIKeyPSTFSRVHPMITNS-UHFFFAOYSA-N
XLogP7.74
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate (CID 171329113) is bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate is CC(C)COC(=O)c1cc(-c2ccccc2)nc2cc3nc(-c4ccccc4)cc(C(=O)OCC(C)C)c3cc12.
What is the InChIKey of bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate?
The InChIKey is PSTFSRVHPMITNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-21(2)19-39-33(37)27-16-29(23-11-7-5-8-12-23)35-31-18-32-26(15-25(27)31)28(34(38)40-20-22(3)4)17-30(36-32)24-13-9-6-10-14-24/h5-18,21-22H,19-20H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate?
bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate has a molecular weight of 532.64 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2,8-diphenylpyrido[3,2-g]quinoline-4,6-dicarboxylate is sourced from PubChem (CID 171329113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).