naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C27H22N2O4 — CID 144882573

IUPACnaphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H22N2O4/c30-27(26-11-5-9-19-6-3-4-10-25(19)26)28-17-21-8-2-1-7-20(21)16-23(28)18-33-24-14-12-22(13-15-24)29(31)32/h1-15,23H,16-18H2
InChIKeyNKGODFHGQPXHMX-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.39
Rot. Bonds5

About naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 144882573) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID144882573
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Namenaphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H22N2O4/c30-27(26-11-5-9-19-6-3-4-10-25(19)26)28-17-21-8-2-1-7-20(21)16-23(28)18-33-24-14-12-22(13-15-24)29(31)32/h1-15,23H,16-18H2
InChIKeyNKGODFHGQPXHMX-UHFFFAOYSA-N
XLogP5.39
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 144882573) is naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is NKGODFHGQPXHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-27(26-11-5-9-19-6-3-4-10-25(19)26)28-17-21-8-2-1-7-20(21)16-23(28)18-33-24-14-12-22(13-15-24)29(31)32/h1-15,23H,16-18H2.
What are the key properties of naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 438.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[3-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 144882573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).