(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C20H21Cl2N3O2 — CID 51851899

IUPAC(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1c(Cl)cc([C@@H]2C(C#N)=C(N)NC3=C2C(=O)CC(C)(C)C3)cc1Cl
InChIInChI=1S/C20H21Cl2N3O2/c1-4-27-18-12(21)5-10(6-13(18)22)16-11(9-23)19(24)25-14-7-20(2,3)8-15(26)17(14)16/h5-6,16,25H,4,7-8,24H2,1-3H3/t16-/m1/s1
InChIKeyBNDABXAORIZOFF-MRXNPFEDSA-N
MW406.31 g/mol
LogP4.42
Rot. Bonds3

About (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 51851899) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID51851899
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1c(Cl)cc([C@@H]2C(C#N)=C(N)NC3=C2C(=O)CC(C)(C)C3)cc1Cl
InChIInChI=1S/C20H21Cl2N3O2/c1-4-27-18-12(21)5-10(6-13(18)22)16-11(9-23)19(24)25-14-7-20(2,3)8-15(26)17(14)16/h5-6,16,25H,4,7-8,24H2,1-3H3/t16-/m1/s1
InChIKeyBNDABXAORIZOFF-MRXNPFEDSA-N
XLogP4.42
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 2900717
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 1487692
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 1142452
(4R)-2-amino-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 51851926
2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3431232
(4R)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721567
4-(6-chloro-3-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51058044
7,7-dimethyl-2-methylsulfanyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 3254374
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126050526
(4S)-4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 92842860
methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1017261

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 51851899) is (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CCOc1c(Cl)cc([C@@H]2C(C#N)=C(N)NC3=C2C(=O)CC(C)(C)C3)cc1Cl.
What is the InChIKey of (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is BNDABXAORIZOFF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c1-4-27-18-12(21)5-10(6-13(18)22)16-11(9-23)19(24)25-14-7-20(2,3)8-15(26)17(14)16/h5-6,16,25H,4,7-8,24H2,1-3H3/t16-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 406.31 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 51851899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).