8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one

C26H30N2O5 — CID 16746439

IUPAC8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H30N2O5/c1-27(2)18-9-7-17(8-10-18)20(15-23(29)28-13-5-6-14-28)25-22(32-4)16-21(31-3)19-11-12-24(30)33-26(19)25/h7-12,16,20H,5-6,13-15H2,1-4H3
InChIKeyLXSOUUUZUSMRCE-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.02
Rot. Bonds7

About 8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one

8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one (PubChem CID 16746439) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one.

Molecular Properties

Compound Name8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one
PubChem CID16746439
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H30N2O5/c1-27(2)18-9-7-17(8-10-18)20(15-23(29)28-13-5-6-14-28)25-22(32-4)16-21(31-3)19-11-12-24(30)33-26(19)25/h7-12,16,20H,5-6,13-15H2,1-4H3
InChIKeyLXSOUUUZUSMRCE-UHFFFAOYSA-N
XLogP4.02
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one?
The IUPAC name of 8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one (CID 16746439) is 8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one.
What is the SMILES notation for 8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one?
The canonical SMILES for 8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one is COc1cc(OC)c2ccc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc(N(C)C)cc1.
What is the InChIKey of 8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one?
The InChIKey is LXSOUUUZUSMRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-27(2)18-9-7-17(8-10-18)20(15-23(29)28-13-5-6-14-28)25-22(32-4)16-21(31-3)19-11-12-24(30)33-26(19)25/h7-12,16,20H,5-6,13-15H2,1-4H3.
What are the key properties of 8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one?
8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one has a molecular weight of 450.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[4-(dimethylamino)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-5,7-dimethoxychromen-2-one is sourced from PubChem (CID 16746439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).