(4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C26H28N4O2 — CID 1024629

IUPAC(4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1ccc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
InChIInChI=1S/C26H28N4O2/c1-4-32-20-12-10-18(11-13-20)24-21(16-27)26(28)30(29(2)3)22-14-19(15-23(31)25(22)24)17-8-6-5-7-9-17/h5-13,19,24H,4,14-15,28H2,1-3H3/t19-,24+/m0/s1
InChIKeyLFAPFAUDJVECBP-YADARESESA-N
MW428.54 g/mol
LogP4.06
Rot. Bonds5

About (4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1024629) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1024629
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1ccc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1
InChIInChI=1S/C26H28N4O2/c1-4-32-20-12-10-18(11-13-20)24-21(16-27)26(28)30(29(2)3)22-14-19(15-23(31)25(22)24)17-8-6-5-7-9-17/h5-13,19,24H,4,14-15,28H2,1-3H3/t19-,24+/m0/s1
InChIKeyLFAPFAUDJVECBP-YADARESESA-N
XLogP4.06
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-amino-1-(dimethylamino)-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3861305
2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3563262
(4S,7R)-2-amino-1-(dimethylamino)-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024472
(4R,7S)-2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024491
(4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1025141
2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23889145
2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4003809
5-amino-8-(4-ethoxyphenyl)-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
CID 3429375
2-amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-(4-prop-2-enoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3579738
(4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 696795
(4S)-2-amino-1-(dimethylamino)-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1267128
2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4006061

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1024629) is (4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCOc1ccc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1.
What is the InChIKey of (4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is LFAPFAUDJVECBP-YADARESESA-N. The full InChI is InChI=1S/C26H28N4O2/c1-4-32-20-12-10-18(11-13-20)24-21(16-27)26(28)30(29(2)3)22-14-19(15-23(31)25(22)24)17-8-6-5-7-9-17/h5-13,19,24H,4,14-15,28H2,1-3H3/t19-,24+/m0/s1.
What are the key properties of (4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 428.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-amino-1-(dimethylamino)-4-(4-ethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1024629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).