(5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione

C27H31N3O3 — CID 50869901

IUPAC(5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
SMILESCCCN1c2cc(OC)c(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H31N3O3/c1-6-12-30-23-15-24(33-5)20(13-21(23)18(2)16-27(30,3)4)14-22-25(31)29(26(32)28-22)17-19-10-8-7-9-11-19/h7-11,13-16H,6,12,17H2,1-5H3,(H,28,32)/b22-14+
InChIKeyQOHBNQXGBOGTJE-HYARGMPZSA-N
MW445.56 g/mol
LogP5.20
Rot. Bonds6

About (5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione

(5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione (PubChem CID 50869901) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
PubChem CID50869901
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
SMILESCCCN1c2cc(OC)c(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H31N3O3/c1-6-12-30-23-15-24(33-5)20(13-21(23)18(2)16-27(30,3)4)14-22-25(31)29(26(32)28-22)17-19-10-8-7-9-11-19/h7-11,13-16H,6,12,17H2,1-5H3,(H,28,32)/b22-14+
InChIKeyQOHBNQXGBOGTJE-HYARGMPZSA-N
XLogP5.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione (CID 50869901) is (5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione is CCCN1c2cc(OC)c(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione?
The InChIKey is QOHBNQXGBOGTJE-HYARGMPZSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-6-12-30-23-15-24(33-5)20(13-21(23)18(2)16-27(30,3)4)14-22-25(31)29(26(32)28-22)17-19-10-8-7-9-11-19/h7-11,13-16H,6,12,17H2,1-5H3,(H,28,32)/b22-14+.
What are the key properties of (5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione?
(5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione has a molecular weight of 445.56 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 50869901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).