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

C23H27BrN2O4 — CID 57157732

IUPAC[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(C)c(C(N)CC(=O)N2CC(C)Cc3ccccc32)c(Br)c1
InChIInChI=1S/C23H27BrN2O4/c1-4-29-23(28)30-17-10-15(3)22(18(24)11-17)19(25)12-21(27)26-13-14(2)9-16-7-5-6-8-20(16)26/h5-8,10-11,14,19H,4,9,12-13,25H2,1-3H3
InChIKeySSAUTWDPQZNFLK-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.91
Rot. Bonds5

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

[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate (PubChem CID 57157732) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate
PubChem CID57157732
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Name[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(C)c(C(N)CC(=O)N2CC(C)Cc3ccccc32)c(Br)c1
InChIInChI=1S/C23H27BrN2O4/c1-4-29-23(28)30-17-10-15(3)22(18(24)11-17)19(25)12-21(27)26-13-14(2)9-16-7-5-6-8-20(16)26/h5-8,10-11,14,19H,4,9,12-13,25H2,1-3H3
InChIKeySSAUTWDPQZNFLK-UHFFFAOYSA-N
XLogP4.91
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.91
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-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate?
The IUPAC name of [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate (CID 57157732) is [4-[1-amino-3-(3-methyl-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-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate?
The canonical SMILES for [4-[1-amino-3-(3-methyl-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)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-bromo-5-methylphenyl] ethyl carbonate?
The InChIKey is SSAUTWDPQZNFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-4-29-23(28)30-17-10-15(3)22(18(24)11-17)19(25)12-21(27)26-13-14(2)9-16-7-5-6-8-20(16)26/h5-8,10-11,14,19H,4,9,12-13,25H2,1-3H3.
What are the key properties of [4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate?
[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate has a molecular weight of 475.38 g/mol, XLogP of 4.91, 5 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-bromo-5-methylphenyl] ethyl carbonate is sourced from PubChem (CID 57157732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).