(4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C26H24N4O3 — CID 126143180

IUPAC(4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccccc1C#N
InChIInChI=1S/C26H24N4O3/c1-30-20-8-5-9-21(31)25(20)24(19(14-28)26(30)29)16-10-11-22(23(12-16)32-2)33-15-18-7-4-3-6-17(18)13-27/h3-4,6-7,10-12,24H,5,8-9,15,29H2,1-2H3/t24-/m0/s1
InChIKeyVKQAWCVTKSTPAY-DEOSSOPVSA-N
MW440.50 g/mol
LogP3.88
Rot. Bonds5

About (4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126143180) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID126143180
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name(4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccccc1C#N
InChIInChI=1S/C26H24N4O3/c1-30-20-8-5-9-21(31)25(20)24(19(14-28)26(30)29)16-10-11-22(23(12-16)32-2)33-15-18-7-4-3-6-17(18)13-27/h3-4,6-7,10-12,24H,5,8-9,15,29H2,1-2H3/t24-/m0/s1
InChIKeyVKQAWCVTKSTPAY-DEOSSOPVSA-N
XLogP3.88
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126148227
(4S)-2-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126133718
(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
(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-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
(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
(4S)-2-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126131715
(4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1007953
(4S)-2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126144181
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126143180) is (4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccccc1C#N.
What is the InChIKey of (4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is VKQAWCVTKSTPAY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-30-20-8-5-9-21(31)25(20)24(19(14-28)26(30)29)16-10-11-22(23(12-16)32-2)33-15-18-7-4-3-6-17(18)13-27/h3-4,6-7,10-12,24H,5,8-9,15,29H2,1-2H3/t24-/m0/s1.
What are the key properties of (4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 440.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126143180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).