2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone

C₁₈H₂₇N₃O₂ — CID 141233001

About 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone

2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 141233001) has the molecular formula C₁₈H₂₇N₃O₂ and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone
• PubChem CID: 141233001
• Molecular Formula: C₁₈H₂₇N₃O₂
• Molecular Weight: 317.43 g/mol
• Exact Mass: 317.21
• IUPAC Name: 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone
• SMILES: COc1cc2c(cc1N)N(CC(=O)N1CCCC1)CCC2(C)C
• InChI: InChI=1S/C18H27N3O2/c1-18(2)6-9-21(12-17(22)20-7-4-5-8-20)15-11-14(19)16(23-3)10-13(15)18/h10-11H,4-9,12,19H2,1-3H3
• InChIKey: WJUFHUAKTKSBAD-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 58.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.43
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone (CID 141233001) is 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone is COc1cc2c(cc1N)N(CC(=O)N1CCCC1)CCC2(C)C.

What is the InChIKey of 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone?

The InChIKey is WJUFHUAKTKSBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-18(2)6-9-21(12-17(22)20-7-4-5-8-20)15-11-14(19)16(23-3)10-13(15)18/h10-11H,4-9,12,19H2,1-3H3.

What are the key properties of 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone?

2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 317.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 141233001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141233001 — identifiers, structure, computed properties (public domain)

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