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

C18H27N3O2 — CID 141233001

IUPAC2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCOc1cc2c(cc1N)N(CC(=O)N1CCCC1)CCC2(C)C
InChIInChI=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
InChIKeyWJUFHUAKTKSBAD-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.39
Rot. Bonds3

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 Name2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID141233001
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-(7-amino-6-methoxy-4,4-dimethyl-2,3-dihydroquinolin-1-yl)-1-pyrrolidin-1-ylethanone
SMILESCOc1cc2c(cc1N)N(CC(=O)N1CCCC1)CCC2(C)C
InChIInChI=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
InChIKeyWJUFHUAKTKSBAD-UHFFFAOYSA-N
XLogP2.39
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).