(3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one

C29H26ClN3O2 — CID 135598324

IUPAC(3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccnc2)C2=C(CCCC2=O)N/1c1cccc(Cl)c1C
InChIInChI=1S/C29H26ClN3O2/c1-17-11-13-19(14-12-17)28(35)27-25(20-6-5-15-32-16-20)26-23(9-4-10-24(26)34)33(29(27)31)22-8-3-7-21(30)18(22)2/h3,5-8,11-16,25,31,35H,4,9-10H2,1-2H3/b28-27+,31-29-
InChIKeyAOZVNZLCHUGADA-OGVAXNNSSA-N
MW484.00 g/mol
LogP6.91
Rot. Bonds3

About (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one

(3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135598324) has the molecular formula C29H26ClN3O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one
PubChem CID135598324
Molecular FormulaC29H26ClN3O2
Molecular Weight484.00 g/mol
Exact Mass483.17
IUPAC Name(3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one
SMILES[H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccnc2)C2=C(CCCC2=O)N/1c1cccc(Cl)c1C
InChIInChI=1S/C29H26ClN3O2/c1-17-11-13-19(14-12-17)28(35)27-25(20-6-5-15-32-16-20)26-23(9-4-10-24(26)34)33(29(27)31)22-8-3-7-21(30)18(22)2/h3,5-8,11-16,25,31,35H,4,9-10H2,1-2H3/b28-27+,31-29-
InChIKeyAOZVNZLCHUGADA-OGVAXNNSSA-N
XLogP6.91
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one (CID 135598324) is (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccnc2)C2=C(CCCC2=O)N/1c1cccc(Cl)c1C.
What is the InChIKey of (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is AOZVNZLCHUGADA-OGVAXNNSSA-N. The full InChI is InChI=1S/C29H26ClN3O2/c1-17-11-13-19(14-12-17)28(35)27-25(20-6-5-15-32-16-20)26-23(9-4-10-24(26)34)33(29(27)31)22-8-3-7-21(30)18(22)2/h3,5-8,11-16,25,31,35H,4,9-10H2,1-2H3/b28-27+,31-29-.
What are the key properties of (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one?
(3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 484.00 g/mol, XLogP of 6.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135598324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).