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

C20H22IN3O3 — CID 126147679

IUPAC(4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc(I)c1OC
InChIInChI=1S/C20H22IN3O3/c1-4-27-16-9-11(8-13(21)19(16)26-3)17-12(10-22)20(23)24(2)14-6-5-7-15(25)18(14)17/h8-9,17H,4-7,23H2,1-3H3/t17-/m1/s1
InChIKeyJPATUVPRWRJACA-QGZVFWFLSA-N
MW479.32 g/mol
LogP3.43
Rot. Bonds4

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

(4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126147679) has the molecular formula C20H22IN3O3 and a molecular weight of 479.32 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID126147679
Molecular FormulaC20H22IN3O3
Molecular Weight479.32 g/mol
Exact Mass479.07
IUPAC Name(4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCOc1cc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc(I)c1OC
InChIInChI=1S/C20H22IN3O3/c1-4-27-16-9-11(8-13(21)19(16)26-3)17-12(10-22)20(23)24(2)14-6-5-7-15(25)18(14)17/h8-9,17H,4-7,23H2,1-3H3/t17-/m1/s1
InChIKeyJPATUVPRWRJACA-QGZVFWFLSA-N
XLogP3.43
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126130258
(4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126137388
(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-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126145850
(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-(3,4-diethoxy-5-iodophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126144852
(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-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126149919
(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-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126129007

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126147679) is (4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc(I)c1OC.
What is the InChIKey of (4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is JPATUVPRWRJACA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22IN3O3/c1-4-27-16-9-11(8-13(21)19(16)26-3)17-12(10-22)20(23)24(2)14-6-5-7-15(25)18(14)17/h8-9,17H,4-7,23H2,1-3H3/t17-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 479.32 g/mol, XLogP of 3.43, 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-(3-ethoxy-5-iodo-4-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126147679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).