ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate

C20H20NO2+ — CID 68921589

IUPACethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate
SMILESCCOC(=O)c1c2ccccc2c2ccccc2[n+]1CC1CC1
InChIInChI=1S/C20H20NO2/c1-2-23-20(22)19-17-9-4-3-7-15(17)16-8-5-6-10-18(16)21(19)13-14-11-12-14/h3-10,14H,2,11-13H2,1H3/q+1
InChIKeySVNHVOJKBKRPGK-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.87
Rot. Bonds4

About ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate

ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate (PubChem CID 68921589) has the molecular formula C20H20NO2+ and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate
PubChem CID68921589
Molecular FormulaC20H20NO2+
Molecular Weight306.39 g/mol
Exact Mass306.15
IUPAC Nameethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate
SMILESCCOC(=O)c1c2ccccc2c2ccccc2[n+]1CC1CC1
InChIInChI=1S/C20H20NO2/c1-2-23-20(22)19-17-9-4-3-7-15(17)16-8-5-6-10-18(16)21(19)13-14-11-12-14/h3-10,14H,2,11-13H2,1H3/q+1
InChIKeySVNHVOJKBKRPGK-UHFFFAOYSA-N
XLogP3.87
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate 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 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate?
The IUPAC name of ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate (CID 68921589) is ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate.
What is the SMILES notation for ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate?
The canonical SMILES for ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate is CCOC(=O)c1c2ccccc2c2ccccc2[n+]1CC1CC1.
What is the InChIKey of ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate?
The InChIKey is SVNHVOJKBKRPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20NO2/c1-2-23-20(22)19-17-9-4-3-7-15(17)16-8-5-6-10-18(16)21(19)13-14-11-12-14/h3-10,14H,2,11-13H2,1H3/q+1.
What are the key properties of ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate?
ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate has a molecular weight of 306.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclopropylmethyl)phenanthridin-5-ium-6-carboxylate is sourced from PubChem (CID 68921589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).