(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C24H30BrN3O4 — CID 126145944

IUPAC(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC
InChIInChI=1S/C24H30BrN3O4/c1-6-32-19-10-14(9-16(25)22(19)31-5)20-15(13-26)23(27)28(7-8-30-4)17-11-24(2,3)12-18(29)21(17)20/h9-10,20H,6-8,11-12,27H2,1-5H3/t20-/m0/s1
InChIKeyCNECHDLVHPSCQD-FQEVSTJZSA-N
MW504.43 g/mol
LogP4.24
Rot. Bonds7

About (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126145944) has the molecular formula C24H30BrN3O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID126145944
Molecular FormulaC24H30BrN3O4
Molecular Weight504.43 g/mol
Exact Mass503.14
IUPAC Name(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC
InChIInChI=1S/C24H30BrN3O4/c1-6-32-19-10-14(9-16(25)22(19)31-5)20-15(13-26)23(27)28(7-8-30-4)17-11-24(2,3)12-18(29)21(17)20/h9-10,20H,6-8,11-12,27H2,1-5H3/t20-/m0/s1
InChIKeyCNECHDLVHPSCQD-FQEVSTJZSA-N
XLogP4.24
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126137367
(4R)-2-amino-4-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126145429
(4R)-2-amino-4-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126136601
(4S)-2-amino-4-(2-bromo-4,5-diethoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126149488
(4S)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126144717
(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
(4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126133254
(4R)-2-amino-4-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126135970
(4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126143252
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126131800
(4R)-2-amino-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126134181
(4S)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126138865

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126145944) is (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC.
What is the InChIKey of (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is CNECHDLVHPSCQD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30BrN3O4/c1-6-32-19-10-14(9-16(25)22(19)31-5)20-15(13-26)23(27)28(7-8-30-4)17-11-24(2,3)12-18(29)21(17)20/h9-10,20H,6-8,11-12,27H2,1-5H3/t20-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 504.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126145944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).