(4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H23N3O3 — CID 126130258

IUPAC(4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1ccc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C20H23N3O3/c1-4-26-16-9-8-12(10-17(16)25-3)18-13(11-21)20(22)23(2)14-6-5-7-15(24)19(14)18/h8-10,18H,4-7,22H2,1-3H3/t18-/m1/s1
InChIKeyGDDPVDUSMKNOCJ-GOSISDBHSA-N
MW353.42 g/mol
LogP2.82
Rot. Bonds4

About (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126130258) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID126130258
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1ccc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C20H23N3O3/c1-4-26-16-9-8-12(10-17(16)25-3)18-13(11-21)20(22)23(2)14-6-5-7-15(24)19(14)18/h8-10,18H,4-7,22H2,1-3H3/t18-/m1/s1
InChIKeyGDDPVDUSMKNOCJ-GOSISDBHSA-N
XLogP2.82
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126145850
(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-[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-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126147679
(4R)-2-amino-4-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126131191
(4R)-2-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126131283
(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-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126151931
(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
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)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126130258) is (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCOc1ccc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is GDDPVDUSMKNOCJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-4-26-16-9-8-12(10-17(16)25-3)18-13(11-21)20(22)23(2)14-6-5-7-15(24)19(14)18/h8-10,18H,4-7,22H2,1-3H3/t18-/m1/s1.
What are the key properties of (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 353.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126130258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).