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

C16H22N2O2 — CID 118660494

IUPAC1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc2c(c1)[C@H](N)[C@@H](C)[C@H](C1CC1)N2C(C)=O
InChIInChI=1S/C16H22N2O2/c1-9-15(17)13-8-12(20-3)6-7-14(13)18(10(2)19)16(9)11-4-5-11/h6-9,11,15-16H,4-5,17H2,1-3H3/t9-,15-,16-/m1/s1
InChIKeyPEGSGJHHNFADAI-FWGMWULZSA-N
MW274.36 g/mol
LogP2.48
Rot. Bonds2

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

1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118660494) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118660494
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc2c(c1)[C@H](N)[C@@H](C)[C@H](C1CC1)N2C(C)=O
InChIInChI=1S/C16H22N2O2/c1-9-15(17)13-8-12(20-3)6-7-14(13)18(10(2)19)16(9)11-4-5-11/h6-9,11,15-16H,4-5,17H2,1-3H3/t9-,15-,16-/m1/s1
InChIKeyPEGSGJHHNFADAI-FWGMWULZSA-N
XLogP2.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118660494) is 1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is COc1ccc2c(c1)[C@H](N)[C@@H](C)[C@H](C1CC1)N2C(C)=O.
What is the InChIKey of 1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is PEGSGJHHNFADAI-FWGMWULZSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-9-15(17)13-8-12(20-3)6-7-14(13)18(10(2)19)16(9)11-4-5-11/h6-9,11,15-16H,4-5,17H2,1-3H3/t9-,15-,16-/m1/s1.
What are the key properties of 1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 274.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R)-4-amino-2-cyclopropyl-6-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118660494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).