(4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C26H27N3O4 — CID 1035518

IUPAC(4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)N(c3cccc(C)c3)C3=C2C(=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C26H27N3O4/c1-15-7-5-8-17(11-15)29-19-9-6-10-20(30)24(19)23(18(14-27)26(29)28)16-12-21(31-2)25(33-4)22(13-16)32-3/h5,7-8,11-13,23H,6,9-10,28H2,1-4H3/t23-/m1/s1
InChIKeyNWZLHLMOWWNUNU-HSZRJFAPSA-N
MW445.52 g/mol
LogP4.33
Rot. Bonds5

About (4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1035518) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1035518
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)N(c3cccc(C)c3)C3=C2C(=O)CCC3)cc(OC)c1OC
InChIInChI=1S/C26H27N3O4/c1-15-7-5-8-17(11-15)29-19-9-6-10-20(30)24(19)23(18(14-27)26(29)28)16-12-21(31-2)25(33-4)22(13-16)32-3/h5,7-8,11-13,23H,6,9-10,28H2,1-4H3/t23-/m1/s1
InChIKeyNWZLHLMOWWNUNU-HSZRJFAPSA-N
XLogP4.33
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-2-amino-1-(3-nitrophenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041395
(4S)-2-amino-4-(2,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287337
2-amino-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5173788
(4S)-2-amino-5-oxo-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1250867
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326
(4R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7027904
2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23742504
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379
2-amino-1-morpholin-4-yl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4070417
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40732394
2-amino-1-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4086458

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1035518) is (4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc([C@@H]2C(C#N)=C(N)N(c3cccc(C)c3)C3=C2C(=O)CCC3)cc(OC)c1OC.
What is the InChIKey of (4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is NWZLHLMOWWNUNU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-15-7-5-8-17(11-15)29-19-9-6-10-20(30)24(19)23(18(14-27)26(29)28)16-12-21(31-2)25(33-4)22(13-16)32-3/h5,7-8,11-13,23H,6,9-10,28H2,1-4H3/t23-/m1/s1.
What are the key properties of (4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1035518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).