1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C20H30N2O2 — CID 144701857

IUPAC1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCC1[C@H](C)[C@@H](N)c2cc(C3CCCOCC3)ccc2N1C(C)=O
InChIInChI=1S/C20H30N2O2/c1-4-18-13(2)20(21)17-12-16(15-6-5-10-24-11-9-15)7-8-19(17)22(18)14(3)23/h7-8,12-13,15,18,20H,4-6,9-11,21H2,1-3H3/t13-,15?,18?,20+/m0/s1
InChIKeyNYRBPQRGAHDJSX-UHBMYROGSA-N
MW330.47 g/mol
LogP3.75
Rot. Bonds2

About 1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 144701857) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID144701857
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCC1[C@H](C)[C@@H](N)c2cc(C3CCCOCC3)ccc2N1C(C)=O
InChIInChI=1S/C20H30N2O2/c1-4-18-13(2)20(21)17-12-16(15-6-5-10-24-11-9-15)7-8-19(17)22(18)14(3)23/h7-8,12-13,15,18,20H,4-6,9-11,21H2,1-3H3/t13-,15?,18?,20+/m0/s1
InChIKeyNYRBPQRGAHDJSX-UHBMYROGSA-N
XLogP3.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 144701857) is 1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CCC1[C@H](C)[C@@H](N)c2cc(C3CCCOCC3)ccc2N1C(C)=O.
What is the InChIKey of 1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is NYRBPQRGAHDJSX-UHBMYROGSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-4-18-13(2)20(21)17-12-16(15-6-5-10-24-11-9-15)7-8-19(17)22(18)14(3)23/h7-8,12-13,15,18,20H,4-6,9-11,21H2,1-3H3/t13-,15?,18?,20+/m0/s1.
What are the key properties of 1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 330.47 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-amino-2-ethyl-3-methyl-6-(oxepan-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 144701857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).