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

C22H20N4O3 — CID 3157946

IUPAC2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C22H20N4O3/c1-29-19-10-13(7-8-17(19)27)20-15(11-23)22(24)26(14-4-3-9-25-12-14)16-5-2-6-18(28)21(16)20/h3-4,7-10,12,20,27H,2,5-6,24H2,1H3
InChIKeyVCPVNZFKMITRJV-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.10
Rot. Bonds3

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

2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3157946) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3157946
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C22H20N4O3/c1-29-19-10-13(7-8-17(19)27)20-15(11-23)22(24)26(14-4-3-9-25-12-14)16-5-2-6-18(28)21(16)20/h3-4,7-10,12,20,27H,2,5-6,24H2,1H3
InChIKeyVCPVNZFKMITRJV-UHFFFAOYSA-N
XLogP3.10
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3157946) is 2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)ccc1O.
What is the InChIKey of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is VCPVNZFKMITRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-29-19-10-13(7-8-17(19)27)20-15(11-23)22(24)26(14-4-3-9-25-12-14)16-5-2-6-18(28)21(16)20/h3-4,7-10,12,20,27H,2,5-6,24H2,1H3.
What are the key properties of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 388.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3157946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).