(4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H20Cl3N3O2 — CID 126144141

IUPAC(4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN1C(N)=C(C#N)[C@@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C2=C1CCCC2=O
InChIInChI=1S/C24H20Cl3N3O2/c1-30-19-3-2-4-20(31)23(19)22(15(11-28)24(30)29)14-6-8-21(18(27)10-14)32-12-13-5-7-16(25)17(26)9-13/h5-10,22H,2-4,12,29H2,1H3/t22-/m1/s1
InChIKeyZDIUXTQXFRCOGR-JOCHJYFZSA-N
MW488.80 g/mol
LogP5.96
Rot. Bonds4

About (4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126144141) has the molecular formula C24H20Cl3N3O2 and a molecular weight of 488.80 g/mol. Its IUPAC name is (4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID126144141
Molecular FormulaC24H20Cl3N3O2
Molecular Weight488.80 g/mol
Exact Mass487.06
IUPAC Name(4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN1C(N)=C(C#N)[C@@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C2=C1CCCC2=O
InChIInChI=1S/C24H20Cl3N3O2/c1-30-19-3-2-4-20(31)23(19)22(15(11-28)24(30)29)14-6-8-21(18(27)10-14)32-12-13-5-7-16(25)17(26)9-13/h5-10,22H,2-4,12,29H2,1H3/t22-/m1/s1
InChIKeyZDIUXTQXFRCOGR-JOCHJYFZSA-N
XLogP5.96
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126135636
(4S)-2-amino-4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126135644
(4S)-2-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126133718
(4S)-2-amino-4-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126129007
(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126148227
(4S)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126140578
(4S)-2-amino-4-[4-[(4-bromophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126141587
(4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126130258
(4S)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126144255
(4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126143180
(4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126145850
(4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126146085

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126144141) is (4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CN1C(N)=C(C#N)[C@@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C2=C1CCCC2=O.
What is the InChIKey of (4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ZDIUXTQXFRCOGR-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20Cl3N3O2/c1-30-19-3-2-4-20(31)23(19)22(15(11-28)24(30)29)14-6-8-21(18(27)10-14)32-12-13-5-7-16(25)17(26)9-13/h5-10,22H,2-4,12,29H2,1H3/t22-/m1/s1.
What are the key properties of (4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 488.80 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126144141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).