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

C22H17BrN4O3 — CID 1248925

IUPAC(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17BrN4O3/c23-13-5-7-19(26-10-13)27-15-2-1-3-16(28)21(15)20(14(9-24)22(27)25)12-4-6-17-18(8-12)30-11-29-17/h4-8,10,20H,1-3,11,25H2/t20-/m1/s1
InChIKeyAGEHTOIMUBUVAJ-HXUWFJFHSA-N
MW465.31 g/mol
LogP3.88
Rot. Bonds2

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

(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1248925) has the molecular formula C22H17BrN4O3 and a molecular weight of 465.31 g/mol. Its IUPAC name is (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1248925
Molecular FormulaC22H17BrN4O3
Molecular Weight465.31 g/mol
Exact Mass464.05
IUPAC Name(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17BrN4O3/c23-13-5-7-19(26-10-13)27-15-2-1-3-16(28)21(15)20(14(9-24)22(27)25)12-4-6-17-18(8-12)30-11-29-17/h4-8,10,20H,1-3,11,25H2/t20-/m1/s1
InChIKeyAGEHTOIMUBUVAJ-HXUWFJFHSA-N
XLogP3.88
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3583533
2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3787127
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035437
2-amino-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3313691
(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42553669
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
2-amino-1-(4-bromophenyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3955246
2-amino-1-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4086458
(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041208
(4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42553672
(4S,7S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(2-cyanophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1012462
(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1254142

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1248925) is (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is AGEHTOIMUBUVAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17BrN4O3/c23-13-5-7-19(26-10-13)27-15-2-1-3-16(28)21(15)20(14(9-24)22(27)25)12-4-6-17-18(8-12)30-11-29-17/h4-8,10,20H,1-3,11,25H2/t20-/m1/s1.
What are the key properties of (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 465.31 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1248925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).