ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate

C25H22N2O4 — CID 154154421

IUPACethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate
SMILESCCOC(=O)N(C(=O)OCC)c1cc(-c2ccccc2)cc2c1cnc1ccccc12
InChIInChI=1S/C25H22N2O4/c1-3-30-24(28)27(25(29)31-4-2)23-15-18(17-10-6-5-7-11-17)14-20-19-12-8-9-13-22(19)26-16-21(20)23/h5-16H,3-4H2,1-2H3
InChIKeyQYLVLXJNKJGASW-UHFFFAOYSA-N
MW414.46 g/mol
LogP6.17
Rot. Bonds4

About ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate

ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate (PubChem CID 154154421) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate.

Molecular Properties

Compound Nameethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate
PubChem CID154154421
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Nameethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate
SMILESCCOC(=O)N(C(=O)OCC)c1cc(-c2ccccc2)cc2c1cnc1ccccc12
InChIInChI=1S/C25H22N2O4/c1-3-30-24(28)27(25(29)31-4-2)23-15-18(17-10-6-5-7-11-17)14-20-19-12-8-9-13-22(19)26-16-21(20)23/h5-16H,3-4H2,1-2H3
InChIKeyQYLVLXJNKJGASW-UHFFFAOYSA-N
XLogP6.17
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate 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 ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate?
The IUPAC name of ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate (CID 154154421) is ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate.
What is the SMILES notation for ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate?
The canonical SMILES for ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate is CCOC(=O)N(C(=O)OCC)c1cc(-c2ccccc2)cc2c1cnc1ccccc12.
What is the InChIKey of ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate?
The InChIKey is QYLVLXJNKJGASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-30-24(28)27(25(29)31-4-2)23-15-18(17-10-6-5-7-11-17)14-20-19-12-8-9-13-22(19)26-16-21(20)23/h5-16H,3-4H2,1-2H3.
What are the key properties of ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate?
ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate has a molecular weight of 414.46 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethoxycarbonyl-N-(9-phenylphenanthridin-7-yl)carbamate is sourced from PubChem (CID 154154421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).