[4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate

C23H27BrN2O5 — CID 57120640

IUPAC[4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(C)c(C(N)CC(=O)N2CCCc3cc(OC)ccc32)c(Br)c1
InChIInChI=1S/C23H27BrN2O5/c1-4-30-23(28)31-17-10-14(2)22(18(24)12-17)19(25)13-21(27)26-9-5-6-15-11-16(29-3)7-8-20(15)26/h7-8,10-12,19H,4-6,9,13,25H2,1-3H3
InChIKeyOOBZYMMAMOSLME-UHFFFAOYSA-N
MW491.38 g/mol
LogP4.67
Rot. Bonds6

About [4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate

[4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate (PubChem CID 57120640) has the molecular formula C23H27BrN2O5 and a molecular weight of 491.38 g/mol. Its IUPAC name is [4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate
PubChem CID57120640
Molecular FormulaC23H27BrN2O5
Molecular Weight491.38 g/mol
Exact Mass490.11
IUPAC Name[4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(C)c(C(N)CC(=O)N2CCCc3cc(OC)ccc32)c(Br)c1
InChIInChI=1S/C23H27BrN2O5/c1-4-30-23(28)31-17-10-14(2)22(18(24)12-17)19(25)13-21(27)26-9-5-6-15-11-16(29-3)7-8-20(15)26/h7-8,10-12,19H,4-6,9,13,25H2,1-3H3
InChIKeyOOBZYMMAMOSLME-UHFFFAOYSA-N
XLogP4.67
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

3-amino-3-(2-bromo-4-methoxy-6-methylphenyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 70255890
[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate
CID 57157732
[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-(1-aminocyclopentyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 64679011
[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3-bromophenyl] methyl carbonate
CID 70253678
(2S)-2-amino-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 107569298
(2S,3S)-2-amino-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-methylpentan-1-one
CID 61258316
2-(2-bromophenoxy)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 41163763
5-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43580051
4-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)pentan-1-one
CID 120561708
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

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate?
The IUPAC name of [4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate (CID 57120640) is [4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate.
What is the SMILES notation for [4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate?
The canonical SMILES for [4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate is CCOC(=O)Oc1cc(C)c(C(N)CC(=O)N2CCCc3cc(OC)ccc32)c(Br)c1.
What is the InChIKey of [4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate?
The InChIKey is OOBZYMMAMOSLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O5/c1-4-30-23(28)31-17-10-14(2)22(18(24)12-17)19(25)13-21(27)26-9-5-6-15-11-16(29-3)7-8-20(15)26/h7-8,10-12,19H,4-6,9,13,25H2,1-3H3.
What are the key properties of [4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate?
[4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate has a molecular weight of 491.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate is sourced from PubChem (CID 57120640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).