(E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione

C27H25N3O3 — CID 21109880

IUPAC(E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)c1cccc2ccccc12
InChIInChI=1S/C27H25N3O3/c31-25(23-10-5-8-19-6-1-3-9-22(19)23)12-13-26(32)29-16-14-21(15-17-29)30-18-20-7-2-4-11-24(20)28-27(30)33/h1-13,21H,14-18H2,(H,28,33)/b13-12+
InChIKeyAUZHEOMMFVEBHH-OUKQBFOZSA-N
MW439.52 g/mol
LogP4.62
Rot. Bonds4

About (E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione

(E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione (PubChem CID 21109880) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione
PubChem CID21109880
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)c1cccc2ccccc12
InChIInChI=1S/C27H25N3O3/c31-25(23-10-5-8-19-6-1-3-9-22(19)23)12-13-26(32)29-16-14-21(15-17-29)30-18-20-7-2-4-11-24(20)28-27(30)33/h1-13,21H,14-18H2,(H,28,33)/b13-12+
InChIKeyAUZHEOMMFVEBHH-OUKQBFOZSA-N
XLogP4.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione?
The IUPAC name of (E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione (CID 21109880) is (E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione is O=C(/C=C/C(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)c1cccc2ccccc12.
What is the InChIKey of (E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione?
The InChIKey is AUZHEOMMFVEBHH-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H25N3O3/c31-25(23-10-5-8-19-6-1-3-9-22(19)23)12-13-26(32)29-16-14-21(15-17-29)30-18-20-7-2-4-11-24(20)28-27(30)33/h1-13,21H,14-18H2,(H,28,33)/b13-12+.
What are the key properties of (E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione?
(E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione has a molecular weight of 439.52 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-naphthalen-1-yl-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]but-2-ene-1,4-dione is sourced from PubChem (CID 21109880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).