[1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide

C39H54Br2N4O4 — CID 173406385

IUPAC[1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide
SMILESBr.Br.CN(C)C(=O)Oc1cccc2c(CCCCCCCCCCCCCCCc3nccc4c(OC(=O)N(C)C)cccc34)nccc12
InChIInChI=1S/C39H52N4O4.2BrH/c1-42(2)38(44)46-36-24-18-20-30-32(36)26-28-40-34(30)22-16-14-12-10-8-6-5-7-9-11-13-15-17-23-35-31-21-19-25-37(33(31)27-29-41-35)47-39(45)43(3)4;;/h18-21,24-29H,5-17,22-23H2,1-4H3;2*1H
InChIKeySGTWIVLMYFIFEG-UHFFFAOYSA-N
MW802.69 g/mol
LogP10.92
Rot. Bonds18

About [1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide

[1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide (PubChem CID 173406385) has the molecular formula C39H54Br2N4O4 and a molecular weight of 802.69 g/mol. Its IUPAC name is [1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide.

Molecular Properties

Compound Name[1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide
PubChem CID173406385
Molecular FormulaC39H54Br2N4O4
Molecular Weight802.69 g/mol
Exact Mass800.25
IUPAC Name[1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide
SMILESBr.Br.CN(C)C(=O)Oc1cccc2c(CCCCCCCCCCCCCCCc3nccc4c(OC(=O)N(C)C)cccc34)nccc12
InChIInChI=1S/C39H52N4O4.2BrH/c1-42(2)38(44)46-36-24-18-20-30-32(36)26-28-40-34(30)22-16-14-12-10-8-6-5-7-9-11-13-15-17-23-35-31-21-19-25-37(33(31)27-29-41-35)47-39(45)43(3)4;;/h18-21,24-29H,5-17,22-23H2,1-4H3;2*1H
InChIKeySGTWIVLMYFIFEG-UHFFFAOYSA-N
XLogP10.92
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.69
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide with MolForge

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Related Compounds

[1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid
CID 173406299
[2-[[hexyl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 3074951
[2-(dimethylcarbamoyloxy)-3-propylphenyl] N,N-dimethylcarbamate
CID 24836204
[2-[[9-[[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-methylamino]nonyl-methylamino]methyl]-3-pyridinyl] N,N-dimethylcarbamate;perchloric acid
CID 88659974
[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-[10-(trimethylazaniumyl)decyl]azanium
CID 165360156
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
[8-[[5-(dimethylcarbamoyloxy)quinolin-8-yl]methyl]quinolin-5-yl] N,N-dimethylcarbamate
CID 140575764
[2-[[methyl(nonan-2-yl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 70432937
(3-iodoquinolin-5-yl) N,N-dimethylcarbamate
CID 134861107
naphthalen-1-yl N-methyl-N-methylsulfanylcarbamate
CID 71356284
[2-[[cyclohexyl(methyl)amino]methyl]-3-pyridinyl] N,N-dimethylcarbamate
CID 3074957
[2-(dimethylcarbamoyloxy)-3-prop-2-enylphenyl] N,N-dimethylcarbamate
CID 24836202

Frequently Asked Questions

What is the IUPAC name of [1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide?
The IUPAC name of [1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide (CID 173406385) is [1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide.
What is the SMILES notation for [1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide?
The canonical SMILES for [1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide is Br.Br.CN(C)C(=O)Oc1cccc2c(CCCCCCCCCCCCCCCc3nccc4c(OC(=O)N(C)C)cccc34)nccc12.
What is the InChIKey of [1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide?
The InChIKey is SGTWIVLMYFIFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O4.2BrH/c1-42(2)38(44)46-36-24-18-20-30-32(36)26-28-40-34(30)22-16-14-12-10-8-6-5-7-9-11-13-15-17-23-35-31-21-19-25-37(33(31)27-29-41-35)47-39(45)43(3)4;;/h18-21,24-29H,5-17,22-23H2,1-4H3;2*1H.
What are the key properties of [1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide?
[1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide has a molecular weight of 802.69 g/mol, XLogP of 10.92, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide is sourced from PubChem (CID 173406385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).