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

C23H25BrN2O4 — CID 57222880

IUPAC[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1ccc(C(N)CC(=O)N2CC(C)Cc3ccccc32)c(Br)c1
InChIInChI=1S/C23H25BrN2O4/c1-3-10-29-23(28)30-17-8-9-18(19(24)12-17)20(25)13-22(27)26-14-15(2)11-16-6-4-5-7-21(16)26/h3-9,12,15,20H,1,10-11,13-14,25H2,2H3
InChIKeySCPJUSMVQIKRQZ-UHFFFAOYSA-N
MW473.37 g/mol
LogP4.77
Rot. Bonds6

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

[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate (PubChem CID 57222880) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate
PubChem CID57222880
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Name[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1ccc(C(N)CC(=O)N2CC(C)Cc3ccccc32)c(Br)c1
InChIInChI=1S/C23H25BrN2O4/c1-3-10-29-23(28)30-17-8-9-18(19(24)12-17)20(25)13-22(27)26-14-15(2)11-16-6-4-5-7-21(16)26/h3-9,12,15,20H,1,10-11,13-14,25H2,2H3
InChIKeySCPJUSMVQIKRQZ-UHFFFAOYSA-N
XLogP4.77
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate
CID 57157732
[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3-bromophenyl] methyl carbonate
CID 70253678
[4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] ethyl carbonate
CID 23301671
[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
CID 70255772
3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 57044115
[4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] ethyl carbonate
CID 23301641
3-(aminomethyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 81079948
3-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 63466515
(1-aminocyclobutyl)-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 81169109
(2R)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride
CID 119319569
3-amino-3-(2-bromo-4-methoxy-6-methylphenyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 70255890
1-(7-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-phenoxyethanone
CID 110662982

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate?
The IUPAC name of [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate (CID 57222880) is [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate.
What is the SMILES notation for [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate?
The canonical SMILES for [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate is C=CCOC(=O)Oc1ccc(C(N)CC(=O)N2CC(C)Cc3ccccc32)c(Br)c1.
What is the InChIKey of [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate?
The InChIKey is SCPJUSMVQIKRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-3-10-29-23(28)30-17-8-9-18(19(24)12-17)20(25)13-22(27)26-14-15(2)11-16-6-4-5-7-21(16)26/h3-9,12,15,20H,1,10-11,13-14,25H2,2H3.
What are the key properties of [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate?
[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate has a molecular weight of 473.37 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate is sourced from PubChem (CID 57222880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).