[4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate

C23H28N2O5 — CID 54517051

IUPAC[4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C)c(C[C@@H](N)C(=O)N2CCCc3cccc(OC)c32)c(C)c1
InChIInChI=1S/C23H28N2O5/c1-14-11-17(30-23(27)29-4)12-15(2)18(14)13-19(24)22(26)25-10-6-8-16-7-5-9-20(28-3)21(16)25/h5,7,9,11-12,19H,6,8,10,13,24H2,1-4H3/t19-/m1/s1
InChIKeyYNCXAOFMBDWCOE-LJQANCHMSA-N
MW412.49 g/mol
LogP3.31
Rot. Bonds5

About [4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate

[4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate (PubChem CID 54517051) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
PubChem CID54517051
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C)c(C[C@@H](N)C(=O)N2CCCc3cccc(OC)c32)c(C)c1
InChIInChI=1S/C23H28N2O5/c1-14-11-17(30-23(27)29-4)12-15(2)18(14)13-19(24)22(26)25-10-6-8-16-7-5-9-20(28-3)21(16)25/h5,7,9,11-12,19H,6,8,10,13,24H2,1-4H3/t19-/m1/s1
InChIKeyYNCXAOFMBDWCOE-LJQANCHMSA-N
XLogP3.31
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

[4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
CID 54026327
2-amino-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 54876805
[4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
CID 23301721
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 23301657
2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one
CID 23301617
3-amino-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 54876637
2-amino-3-methoxy-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 81088199
(2R)-2-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 54286899
[4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] ethyl carbonate
CID 23301641
2-bromo-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 63681436
1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950342
(1-aminocyclopropyl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 65466415

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
The IUPAC name of [4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate (CID 54517051) is [4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate.
What is the SMILES notation for [4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
The canonical SMILES for [4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate is COC(=O)Oc1cc(C)c(C[C@@H](N)C(=O)N2CCCc3cccc(OC)c32)c(C)c1.
What is the InChIKey of [4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
The InChIKey is YNCXAOFMBDWCOE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-14-11-17(30-23(27)29-4)12-15(2)18(14)13-19(24)22(26)25-10-6-8-16-7-5-9-20(28-3)21(16)25/h5,7,9,11-12,19H,6,8,10,13,24H2,1-4H3/t19-/m1/s1.
What are the key properties of [4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
[4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate has a molecular weight of 412.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate is sourced from PubChem (CID 54517051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).