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

C32H39N3O5 — CID 178123114

IUPACN,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine
SMILESCCN(CC)CCOc1cc2c(cc1OC)c(OCCCN1CCCC1)nc1c3cc4c(cc3ccc21)OCO4
InChIInChI=1S/C32H39N3O5/c1-4-34(5-2)14-16-37-29-19-25-23-10-9-22-17-28-30(40-21-39-28)18-24(22)31(23)33-32(26(25)20-27(29)36-3)38-15-8-13-35-11-6-7-12-35/h9-10,17-20H,4-8,11-16,21H2,1-3H3
InChIKeyKKTVUKMERXMJLE-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.86
Rot. Bonds12

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

N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine (PubChem CID 178123114) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine
PubChem CID178123114
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC NameN,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine
SMILESCCN(CC)CCOc1cc2c(cc1OC)c(OCCCN1CCCC1)nc1c3cc4c(cc3ccc21)OCO4
InChIInChI=1S/C32H39N3O5/c1-4-34(5-2)14-16-37-29-19-25-23-10-9-22-17-28-30(40-21-39-28)18-24(22)31(23)33-32(26(25)20-27(29)36-3)38-15-8-13-35-11-6-7-12-35/h9-10,17-20H,4-8,11-16,21H2,1-3H3
InChIKeyKKTVUKMERXMJLE-UHFFFAOYSA-N
XLogP5.86
TPSA65.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine (CID 178123114) is N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine is CCN(CC)CCOc1cc2c(cc1OC)c(OCCCN1CCCC1)nc1c3cc4c(cc3ccc21)OCO4.
What is the InChIKey of N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine?
The InChIKey is KKTVUKMERXMJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-4-34(5-2)14-16-37-29-19-25-23-10-9-22-17-28-30(40-21-39-28)18-24(22)31(23)33-32(26(25)20-27(29)36-3)38-15-8-13-35-11-6-7-12-35/h9-10,17-20H,4-8,11-16,21H2,1-3H3.
What are the key properties of N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine?
N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine has a molecular weight of 545.68 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[2-methoxy-13-(3-pyrrolidin-1-ylpropoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-3-yl]oxy]ethanamine is sourced from PubChem (CID 178123114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).