2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H22ClN3O3 — CID 4132733

IUPAC2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C24H22ClN3O3/c1-13-6-8-15(25)11-18(13)28-17-4-3-5-20(30)23(17)22(16(12-26)24(28)27)14-7-9-19(29)21(10-14)31-2/h6-11,22,29H,3-5,27H2,1-2H3
InChIKeyQCZYBGZXLIZDIQ-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.67
Rot. Bonds3

About 2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4132733) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is 2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4132733
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C24H22ClN3O3/c1-13-6-8-15(25)11-18(13)28-17-4-3-5-20(30)23(17)22(16(12-26)24(28)27)14-7-9-19(29)21(10-14)31-2/h6-11,22,29H,3-5,27H2,1-2H3
InChIKeyQCZYBGZXLIZDIQ-UHFFFAOYSA-N
XLogP4.67
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4132733) is 2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(N)N(c3cc(Cl)ccc3C)C3=C2C(=O)CCC3)ccc1O.
What is the InChIKey of 2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is QCZYBGZXLIZDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-13-6-8-15(25)11-18(13)28-17-4-3-5-20(30)23(17)22(16(12-26)24(28)27)14-7-9-19(29)21(10-14)31-2/h6-11,22,29H,3-5,27H2,1-2H3.
What are the key properties of 2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 435.91 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4132733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).