(4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C30H27N3O3 — CID 92935901

IUPAC(4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1C/C(=C/c2cccc(NC(=O)c3ccc(C)cc3)c2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C30H27N3O3/c1-3-33-17-22(28-25(18-33)27(30(35)36)24-9-4-5-10-26(24)32-28)15-20-7-6-8-23(16-20)31-29(34)21-13-11-19(2)12-14-21/h4-16H,3,17-18H2,1-2H3,(H,31,34)(H,35,36)/b22-15-
InChIKeyWMKUORDFOAKEJF-JCMHNJIXSA-N
MW477.56 g/mol
LogP5.87
Rot. Bonds5

About (4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

(4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 92935901) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is (4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name(4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID92935901
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Name(4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1C/C(=C/c2cccc(NC(=O)c3ccc(C)cc3)c2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C30H27N3O3/c1-3-33-17-22(28-25(18-33)27(30(35)36)24-9-4-5-10-26(24)32-28)15-20-7-6-8-23(16-20)31-29(34)21-13-11-19(2)12-14-21/h4-16H,3,17-18H2,1-2H3,(H,31,34)(H,35,36)/b22-15-
InChIKeyWMKUORDFOAKEJF-JCMHNJIXSA-N
XLogP5.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4Z)-2-ethyl-4-[(3-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 92931335
(4E)-2-ethyl-4-[(4-phenylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8000397
4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3586638
(4Z)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 92932066
(4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6213107
(4E)-2-ethyl-4-[(2-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 7970745
(4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 56521700
(4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 60603794
(4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8866776
(4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6223973
(4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8864603
2-ethyl-4-[(1-propan-2-ylpyrazol-4-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 154741045

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of (4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 92935901) is (4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for (4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for (4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCN1C/C(=C/c2cccc(NC(=O)c3ccc(C)cc3)c2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of (4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is WMKUORDFOAKEJF-JCMHNJIXSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-3-33-17-22(28-25(18-33)27(30(35)36)24-9-4-5-10-26(24)32-28)15-20-7-6-8-23(16-20)31-29(34)21-13-11-19(2)12-14-21/h4-16H,3,17-18H2,1-2H3,(H,31,34)(H,35,36)/b22-15-.
What are the key properties of (4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
(4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-ethyl-4-[[3-[(4-methylbenzoyl)amino]phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 92935901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).