2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid

C29H30N4O3 — CID 169212588

IUPAC2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(c4ccccc4)C3)n(C)c(=O)c2c1
InChIInChI=1S/C29H30N4O3/c1-18-15-23(19(2)30-25-12-8-7-11-22(25)28(35)36)26-24(16-18)27(34)32(3)29(31-26)33-14-13-21(17-33)20-9-5-4-6-10-20/h4-12,15-16,19,21,30H,13-14,17H2,1-3H3,(H,35,36)
InChIKeyWQWIGLMIYCVPTD-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.11
Rot. Bonds6

About 2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid

2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 169212588) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
PubChem CID169212588
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(c4ccccc4)C3)n(C)c(=O)c2c1
InChIInChI=1S/C29H30N4O3/c1-18-15-23(19(2)30-25-12-8-7-11-22(25)28(35)36)26-24(16-18)27(34)32(3)29(31-26)33-14-13-21(17-33)20-9-5-4-6-10-20/h4-12,15-16,19,21,30H,13-14,17H2,1-3H3,(H,35,36)
InChIKeyWQWIGLMIYCVPTD-UHFFFAOYSA-N
XLogP5.11
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid (CID 169212588) is 2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(c4ccccc4)C3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid?
The InChIKey is WQWIGLMIYCVPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-18-15-23(19(2)30-25-12-8-7-11-22(25)28(35)36)26-24(16-18)27(34)32(3)29(31-26)33-14-13-21(17-33)20-9-5-4-6-10-20/h4-12,15-16,19,21,30H,13-14,17H2,1-3H3,(H,35,36).
What are the key properties of 2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid?
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 482.58 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 169212588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).