ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate

C23H22BrN3O3 — CID 3856050

IUPACethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)C1c1ccccc1
InChIInChI=1S/C23H22BrN3O3/c1-2-30-23(29)21-19(14-7-4-3-5-8-14)20-16(9-6-10-17(20)28)27(22(21)25)18-12-11-15(24)13-26-18/h3-5,7-8,11-13,19H,2,6,9-10,25H2,1H3
InChIKeyDWLAWRWIMSKZHB-UHFFFAOYSA-N
MW468.35 g/mol
LogP4.19
Rot. Bonds4

About ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate

ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3856050) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID3856050
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Nameethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)C1c1ccccc1
InChIInChI=1S/C23H22BrN3O3/c1-2-30-23(29)21-19(14-7-4-3-5-8-14)20-16(9-6-10-17(20)28)27(22(21)25)18-12-11-15(24)13-26-18/h3-5,7-8,11-13,19H,2,6,9-10,25H2,1H3
InChIKeyDWLAWRWIMSKZHB-UHFFFAOYSA-N
XLogP4.19
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate (CID 3856050) is ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)C1c1ccccc1.
What is the InChIKey of ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is DWLAWRWIMSKZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-2-30-23(29)21-19(14-7-4-3-5-8-14)20-16(9-6-10-17(20)28)27(22(21)25)18-12-11-15(24)13-26-18/h3-5,7-8,11-13,19H,2,6,9-10,25H2,1H3.
What are the key properties of ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 468.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3856050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).