1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C20H28N2O3 — CID 130199627

IUPAC1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(OC3CCOCC3)cc2[C@H](N)[C@@H](C)C1C1CC1
InChIInChI=1S/C20H28N2O3/c1-12-19(21)17-11-16(25-15-7-9-24-10-8-15)5-6-18(17)22(13(2)23)20(12)14-3-4-14/h5-6,11-12,14-15,19-20H,3-4,7-10,21H2,1-2H3/t12-,19-,20?/m1/s1
InChIKeyDZTAXOXNBHLTOK-ILAHEZETSA-N
MW344.46 g/mol
LogP3.03
Rot. Bonds3

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

1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 130199627) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID130199627
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(OC3CCOCC3)cc2[C@H](N)[C@@H](C)C1C1CC1
InChIInChI=1S/C20H28N2O3/c1-12-19(21)17-11-16(25-15-7-9-24-10-8-15)5-6-18(17)22(13(2)23)20(12)14-3-4-14/h5-6,11-12,14-15,19-20H,3-4,7-10,21H2,1-2H3/t12-,19-,20?/m1/s1
InChIKeyDZTAXOXNBHLTOK-ILAHEZETSA-N
XLogP3.03
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 130199627) is 1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(OC3CCOCC3)cc2[C@H](N)[C@@H](C)C1C1CC1.
What is the InChIKey of 1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is DZTAXOXNBHLTOK-ILAHEZETSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-12-19(21)17-11-16(25-15-7-9-24-10-8-15)5-6-18(17)22(13(2)23)20(12)14-3-4-14/h5-6,11-12,14-15,19-20H,3-4,7-10,21H2,1-2H3/t12-,19-,20?/m1/s1.
What are the key properties of 1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 344.46 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 130199627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).