2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine

C29H33N3O5 — CID 178123065

IUPAC2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc2c(cc1OCCN(C)C)c(OCCN1CCCC1)nc1c3cc4c(cc3ccc21)OCO4
InChIInChI=1S/C29H33N3O5/c1-31(2)10-12-34-26-17-23-22(16-24(26)33-3)20-7-6-19-14-25-27(37-18-36-25)15-21(19)28(20)30-29(23)35-13-11-32-8-4-5-9-32/h6-7,14-17H,4-5,8-13,18H2,1-3H3
InChIKeyONXQOLFOZCTCEL-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.69
Rot. Bonds9

About 2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine

2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine (PubChem CID 178123065) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine
PubChem CID178123065
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine
SMILESCOc1cc2c(cc1OCCN(C)C)c(OCCN1CCCC1)nc1c3cc4c(cc3ccc21)OCO4
InChIInChI=1S/C29H33N3O5/c1-31(2)10-12-34-26-17-23-22(16-24(26)33-3)20-7-6-19-14-25-27(37-18-36-25)15-21(19)28(20)30-29(23)35-13-11-32-8-4-5-9-32/h6-7,14-17H,4-5,8-13,18H2,1-3H3
InChIKeyONXQOLFOZCTCEL-UHFFFAOYSA-N
XLogP4.69
TPSA65.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine 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,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine
CID 178123114
2,3-dimethoxy-N-(2-piperidin-1-ylethyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-13-amine
CID 168837579
N-[3-[4-[2-(dimethylamino)ethylidene]piperazin-4-ium-1-yl]propyl]-2,3-dimethoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-5-amine
CID 178123089
21-[3-(dimethylamino)propyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 22139501
3-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-4-ol
CID 101444899
4-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-20-yl)-N,N-dimethylbutan-1-amine
CID 44572781
5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene
CID 14037817
N,N-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]propan-1-amine
CID 170866493
N-(1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 10296738
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 56700061
15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 86765191

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine (CID 178123065) is 2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine is COc1cc2c(cc1OCCN(C)C)c(OCCN1CCCC1)nc1c3cc4c(cc3ccc21)OCO4.
What is the InChIKey of 2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is ONXQOLFOZCTCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-31(2)10-12-34-26-17-23-22(16-24(26)33-3)20-7-6-19-14-25-27(37-18-36-25)15-21(19)28(20)30-29(23)35-13-11-32-8-4-5-9-32/h6-7,14-17H,4-5,8-13,18H2,1-3H3.
What are the key properties of 2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine?
2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 503.60 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 178123065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).