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

C22H23N3O3 — CID 126145850

IUPAC(4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC#CCOc1ccc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C22H23N3O3/c1-4-11-28-18-10-9-14(12-19(18)27-5-2)20-15(13-23)22(24)25(3)16-7-6-8-17(26)21(16)20/h1,9-10,12,20H,5-8,11,24H2,2-3H3/t20-/m1/s1
InChIKeyOEOUTCARSXARGR-HXUWFJFHSA-N
MW377.44 g/mol
LogP2.83
Rot. Bonds5

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

(4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126145850) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID126145850
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC#CCOc1ccc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C22H23N3O3/c1-4-11-28-18-10-9-14(12-19(18)27-5-2)20-15(13-23)22(24)25(3)16-7-6-8-17(26)21(16)20/h1,9-10,12,20H,5-8,11,24H2,2-3H3/t20-/m1/s1
InChIKeyOEOUTCARSXARGR-HXUWFJFHSA-N
XLogP2.83
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126130258
(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-(5-chloro-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126145364
(4S)-2-amino-4-(5-bromo-2-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126131260
(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-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
9-(3-ethoxy-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2920487
(4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126145332
(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-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126135644

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126145850) is (4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is C#CCOc1ccc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1OCC.
What is the InChIKey of (4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is OEOUTCARSXARGR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-11-28-18-10-9-14(12-19(18)27-5-2)20-15(13-23)22(24)25(3)16-7-6-8-17(26)21(16)20/h1,9-10,12,20H,5-8,11,24H2,2-3H3/t20-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 377.44 g/mol, XLogP of 2.83, 5 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-4-prop-2-ynoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126145850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).