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

C37H49N6O5+ — CID 178123089

IUPACN-[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
SMILESCOc1cc2c(OCCN3CCCC3)nc3c4cc5c(cc4cc(NCCCN4CC[N+](=CCN(C)C)CC4)c3c2cc1OC)OCO5
InChIInChI=1S/C37H49N6O5/c1-40(2)12-13-43-16-14-42(15-17-43)11-7-8-38-30-20-26-21-33-34(48-25-47-33)22-27(26)36-35(30)28-23-31(44-3)32(45-4)24-29(28)37(39-36)46-19-18-41-9-5-6-10-41/h13,20-24,38H,5-12,14-19,25H2,1-4H3/q+1
InChIKeyUEBMUHDNAMITOL-UHFFFAOYSA-N
MW657.84 g/mol
LogP4.52
Rot. Bonds13

About 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

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 (PubChem CID 178123089) has the molecular formula C37H49N6O5+ and a molecular weight of 657.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID178123089
Molecular FormulaC37H49N6O5+
Molecular Weight657.84 g/mol
Exact Mass657.38
IUPAC NameN-[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
SMILESCOc1cc2c(OCCN3CCCC3)nc3c4cc5c(cc4cc(NCCCN4CC[N+](=CCN(C)C)CC4)c3c2cc1OC)OCO5
InChIInChI=1S/C37H49N6O5/c1-40(2)12-13-43-16-14-42(15-17-43)11-7-8-38-30-20-26-21-33-34(48-25-47-33)22-27(26)36-35(30)28-23-31(44-3)32(45-4)24-29(28)37(39-36)46-19-18-41-9-5-6-10-41/h13,20-24,38H,5-12,14-19,25H2,1-4H3/q+1
InChIKeyUEBMUHDNAMITOL-UHFFFAOYSA-N
XLogP4.52
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.84
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methoxy-13-(2-pyrrolidin-1-ylethoxy)-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl]oxy]-N,N-dimethylethanamine
CID 178123065
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
2-methoxy-9-methyl-3-N-(3-pyrrolidin-1-ylpropyl)quinolino[3,4-c]quinoline-3,7,10-triamine
CID 69269868
17-methoxy-16-(3-pyrrolidin-1-ylpropoxy)-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 52948349
N-(1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 10296738
6,7-dimethoxy-2-N-methyl-2-N-(4-pyrrolidin-1-ylbutyl)-4-N-(5-pyrrolidin-1-ylpentyl)quinazoline-2,4-diamine
CID 122191704
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
N-ethyl-8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 135185248
6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde
CID 21034888
3,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093802
4-methoxy-N-(3-piperidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-1-amine
CID 94855988

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(OCCN3CCCC3)nc3c4cc5c(cc4cc(NCCCN4CC[N+](=CCN(C)C)CC4)c3c2cc1OC)OCO5.
What is the InChIKey of 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?
The InChIKey is UEBMUHDNAMITOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N6O5/c1-40(2)12-13-43-16-14-42(15-17-43)11-7-8-38-30-20-26-21-33-34(48-25-47-33)22-27(26)36-35(30)28-23-31(44-3)32(45-4)24-29(28)37(39-36)46-19-18-41-9-5-6-10-41/h13,20-24,38H,5-12,14-19,25H2,1-4H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 657.84 g/mol, XLogP of 4.52, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178123089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).