(E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one

C30H29N3O — CID 22083654

About (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 22083654) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 22083654
• Molecular Formula: C30H29N3O
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.23
• IUPAC Name: (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: CC(C)c1cc(-c2cccc(/C=C(/C(=O)N3CCCC3)c3ccncc3)c2)c2ncccc2c1
• InChI: InChI=1S/C30H29N3O/c1-21(2)26-19-25-9-6-12-32-29(25)27(20-26)24-8-5-7-22(17-24)18-28(23-10-13-31-14-11-23)30(34)33-15-3-4-16-33/h5-14,17-21H,3-4,15-16H2,1-2H3/b28-18+
• InChIKey: CBKCPKWRBUVORL-MTDXEUNCSA-N
• XLogP: 6.58
• TPSA: 46.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one (CID 22083654) is (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one is CC(C)c1cc(-c2cccc(/C=C(/C(=O)N3CCCC3)c3ccncc3)c2)c2ncccc2c1.

What is the InChIKey of (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is CBKCPKWRBUVORL-MTDXEUNCSA-N. The full InChI is InChI=1S/C30H29N3O/c1-21(2)26-19-25-9-6-12-32-29(25)27(20-26)24-8-5-7-22(17-24)18-28(23-10-13-31-14-11-23)30(34)33-15-3-4-16-33/h5-14,17-21H,3-4,15-16H2,1-2H3/b28-18+.

What are the key properties of (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one?

(E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 447.58 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-yl-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 22083654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).