[4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate

C22H25BrN2O4 — CID 23301671

IUPAC[4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(CC(N)C(=O)N2CC(C)Cc3ccccc32)c(Br)c1
InChIInChI=1S/C22H25BrN2O4/c1-3-28-22(27)29-17-9-8-15(18(23)12-17)11-19(24)21(26)25-13-14(2)10-16-6-4-5-7-20(16)25/h4-9,12,14,19H,3,10-11,13,24H2,1-2H3
InChIKeyQLLIMIQHRUWADS-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.08
Rot. Bonds5

About [4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate

[4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate (PubChem CID 23301671) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is [4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate
PubChem CID23301671
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Name[4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(CC(N)C(=O)N2CC(C)Cc3ccccc32)c(Br)c1
InChIInChI=1S/C22H25BrN2O4/c1-3-28-22(27)29-17-9-8-15(18(23)12-17)11-19(24)21(26)25-13-14(2)10-16-6-4-5-7-20(16)25/h4-9,12,14,19H,3,10-11,13,24H2,1-2H3
InChIKeyQLLIMIQHRUWADS-UHFFFAOYSA-N
XLogP4.08
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate?
The IUPAC name of [4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate (CID 23301671) is [4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate.
What is the SMILES notation for [4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate?
The canonical SMILES for [4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate is CCOC(=O)Oc1ccc(CC(N)C(=O)N2CC(C)Cc3ccccc32)c(Br)c1.
What is the InChIKey of [4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate?
The InChIKey is QLLIMIQHRUWADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-3-28-22(27)29-17-9-8-15(18(23)12-17)11-19(24)21(26)25-13-14(2)10-16-6-4-5-7-20(16)25/h4-9,12,14,19H,3,10-11,13,24H2,1-2H3.
What are the key properties of [4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate?
[4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate has a molecular weight of 461.36 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate is sourced from PubChem (CID 23301671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).