(4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C26H22BrN5O — CID 42578869

IUPAC(4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(n1cccc1)=C(C#N)[C@H]2c1cccnc1
InChIInChI=1S/C26H22BrN5O/c1-26(2)12-20-24(21(33)13-26)23(17-6-5-9-29-15-17)19(14-28)25(31-10-3-4-11-31)32(20)22-8-7-18(27)16-30-22/h3-11,15-16,23H,12-13H2,1-2H3/t23-/m1/s1
InChIKeySTTNOPKHKSLGEN-HSZRJFAPSA-N
MW500.40 g/mol
LogP5.68
Rot. Bonds3

About (4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

(4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 42578869) has the molecular formula C26H22BrN5O and a molecular weight of 500.40 g/mol. Its IUPAC name is (4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID42578869
Molecular FormulaC26H22BrN5O
Molecular Weight500.40 g/mol
Exact Mass499.10
IUPAC Name(4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(n1cccc1)=C(C#N)[C@H]2c1cccnc1
InChIInChI=1S/C26H22BrN5O/c1-26(2)12-20-24(21(33)13-26)23(17-6-5-9-29-15-17)19(14-28)25(31-10-3-4-11-31)32(20)22-8-7-18(27)16-30-22/h3-11,15-16,23H,12-13H2,1-2H3/t23-/m1/s1
InChIKeySTTNOPKHKSLGEN-HSZRJFAPSA-N
XLogP5.68
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5297094
2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3787127
2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2969258
1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296850
9-(4-bromophenyl)-3,3,6,6-tetramethyl-10-pyridin-3-yl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 134692320
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3940976
(4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578878
(4S)-1-(3-chloro-4-fluorophenyl)-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42553663
methyl 2-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41200664
methyl 2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3534289
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-1-[4-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296207
(4R)-2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248082

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 42578869) is (4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(n1cccc1)=C(C#N)[C@H]2c1cccnc1.
What is the InChIKey of (4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is STTNOPKHKSLGEN-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22BrN5O/c1-26(2)12-20-24(21(33)13-26)23(17-6-5-9-29-15-17)19(14-28)25(31-10-3-4-11-31)32(20)22-8-7-18(27)16-30-22/h3-11,15-16,23H,12-13H2,1-2H3/t23-/m1/s1.
What are the key properties of (4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 500.40 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 42578869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).