2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C23H21ClN4O — CID 3508604

IUPAC2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)C2c1cccnc1
InChIInChI=1S/C23H21ClN4O/c1-23(2)10-18-21(19(29)11-23)20(14-4-3-9-27-13-14)17(12-25)22(26)28(18)16-7-5-15(24)6-8-16/h3-9,13,20H,10-11,26H2,1-2H3
InChIKeyYGKKOKKOSGOTFV-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.68
Rot. Bonds2

About 2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3508604) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3508604
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)C2c1cccnc1
InChIInChI=1S/C23H21ClN4O/c1-23(2)10-18-21(19(29)11-23)20(14-4-3-9-27-13-14)17(12-25)22(26)28(18)16-7-5-15(24)6-8-16/h3-9,13,20H,10-11,26H2,1-2H3
InChIKeyYGKKOKKOSGOTFV-UHFFFAOYSA-N
XLogP4.68
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3508604) is 2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C#N)C2c1cccnc1.
What is the InChIKey of 2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is YGKKOKKOSGOTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-23(2)10-18-21(19(29)11-23)20(14-4-3-9-27-13-14)17(12-25)22(26)28(18)16-7-5-15(24)6-8-16/h3-9,13,20H,10-11,26H2,1-2H3.
What are the key properties of 2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 404.90 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chlorophenyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3508604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).