5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one

C23H24N2O3 — CID 5234776

IUPAC5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCc1cc(C)c2c(c1)C(=O)C(=Cc1ccc(N3CCCC3)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C23H24N2O3/c1-15-11-16(2)19-7-6-18(23(26)20(19)12-15)13-17-5-8-21(22(14-17)25(27)28)24-9-3-4-10-24/h5,8,11-14H,3-4,6-7,9-10H2,1-2H3
InChIKeyVJRNHWBLIQHRJT-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.02
Rot. Bonds3

About 5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one

5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 5234776) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID5234776
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCc1cc(C)c2c(c1)C(=O)C(=Cc1ccc(N3CCCC3)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C23H24N2O3/c1-15-11-16(2)19-7-6-18(23(26)20(19)12-15)13-17-5-8-21(22(14-17)25(27)28)24-9-3-4-10-24/h5,8,11-14H,3-4,6-7,9-10H2,1-2H3
InChIKeyVJRNHWBLIQHRJT-UHFFFAOYSA-N
XLogP5.02
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(E)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl]acetamide
CID 17391600
(2Z)-5,7-dimethyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 2697286
(4E)-2-(4-methylphenyl)-4-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 5336519
(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 8856367
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine
CID 3618069
5,7-dimethyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 4797185
1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3892275
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine
CID 168630983
(4Z)-1-(4-methylphenyl)-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]pyrazolidine-3,5-dione
CID 40547423
2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole
CID 5013770

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 5234776) is 5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one is Cc1cc(C)c2c(c1)C(=O)C(=Cc1ccc(N3CCCC3)c([N+](=O)[O-])c1)CC2.
What is the InChIKey of 5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is VJRNHWBLIQHRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-15-11-16(2)19-7-6-18(23(26)20(19)12-15)13-17-5-8-21(22(14-17)25(27)28)24-9-3-4-10-24/h5,8,11-14H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 376.46 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 5234776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).