2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H16BrN5O — CID 3787127

IUPAC2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)C1c1cccnc1
InChIInChI=1S/C20H16BrN5O/c21-13-6-7-17(25-11-13)26-15-4-1-5-16(27)19(15)18(14(9-22)20(26)23)12-3-2-8-24-10-12/h2-3,6-8,10-11,18H,1,4-5,23H2
InChIKeyDRKZUBVMIILSQC-UHFFFAOYSA-N
MW422.29 g/mol
LogP3.54
Rot. Bonds2

About 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3787127) has the molecular formula C20H16BrN5O and a molecular weight of 422.29 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3787127
Molecular FormulaC20H16BrN5O
Molecular Weight422.29 g/mol
Exact Mass421.05
IUPAC Name2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)C1c1cccnc1
InChIInChI=1S/C20H16BrN5O/c21-13-6-7-17(25-11-13)26-15-4-1-5-16(27)19(15)18(14(9-22)20(26)23)12-3-2-8-24-10-12/h2-3,6-8,10-11,18H,1,4-5,23H2
InChIKeyDRKZUBVMIILSQC-UHFFFAOYSA-N
XLogP3.54
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3787127) is 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)C1c1cccnc1.
What is the InChIKey of 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DRKZUBVMIILSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O/c21-13-6-7-17(25-11-13)26-15-4-1-5-16(27)19(15)18(14(9-22)20(26)23)12-3-2-8-24-10-12/h2-3,6-8,10-11,18H,1,4-5,23H2.
What are the key properties of 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 422.29 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3787127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).