[4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate

C25H30N2O5 — CID 23301721

IUPAC[4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1cc(C)c(CC(N)C(=O)N2CCCc3cc(OC)ccc32)c(C)c1
InChIInChI=1S/C25H30N2O5/c1-5-11-31-25(29)32-20-12-16(2)21(17(3)13-20)15-22(26)24(28)27-10-6-7-18-14-19(30-4)8-9-23(18)27/h5,8-9,12-14,22H,1,6-7,10-11,15,26H2,2-4H3
InChIKeyJCLKSAAPENEKQW-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.86
Rot. Bonds7

About [4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate

[4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate (PubChem CID 23301721) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
PubChem CID23301721
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1cc(C)c(CC(N)C(=O)N2CCCc3cc(OC)ccc32)c(C)c1
InChIInChI=1S/C25H30N2O5/c1-5-11-31-25(29)32-20-12-16(2)21(17(3)13-20)15-22(26)24(28)27-10-6-7-18-14-19(30-4)8-9-23(18)27/h5,8-9,12-14,22H,1,6-7,10-11,15,26H2,2-4H3
InChIKeyJCLKSAAPENEKQW-UHFFFAOYSA-N
XLogP3.86
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 23301657
(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-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
CID 54517051
[4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
CID 54026327
(2S)-2-amino-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 107569298
[4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate
CID 57120640
(2S,3S)-2-amino-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-methylpentan-1-one
CID 61258316
2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one
CID 23301617
(2R)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 30257325
2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)propan-1-one
CID 83624052
(2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one
CID 119310085
[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
CID 70255772

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate?
The IUPAC name of [4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate (CID 23301721) is [4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate.
What is the SMILES notation for [4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate?
The canonical SMILES for [4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate is C=CCOC(=O)Oc1cc(C)c(CC(N)C(=O)N2CCCc3cc(OC)ccc32)c(C)c1.
What is the InChIKey of [4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate?
The InChIKey is JCLKSAAPENEKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-5-11-31-25(29)32-20-12-16(2)21(17(3)13-20)15-22(26)24(28)27-10-6-7-18-14-19(30-4)8-9-23(18)27/h5,8-9,12-14,22H,1,6-7,10-11,15,26H2,2-4H3.
What are the key properties of [4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate?
[4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate has a molecular weight of 438.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate is sourced from PubChem (CID 23301721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).