[1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid

C34H46N4O12S2 — CID 173406299

IUPAC[1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid
SMILESCN(C)C(=O)Oc1cccc2c(CCCCCCCCCCc3nccc4c(OC(=O)N(C)C)cccc34)nccc12.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C34H42N4O4.2H2O4S/c1-37(2)33(39)41-31-19-13-15-25-27(31)21-23-35-29(25)17-11-9-7-5-6-8-10-12-18-30-26-16-14-20-32(28(26)22-24-36-30)42-34(40)38(3)4;2*1-5(2,3)4/h13-16,19-24H,5-12,17-18H2,1-4H3;2*(H2,1,2,3,4)
InChIKeyHZLAYTKMOFZMDA-UHFFFAOYSA-N
MW766.89 g/mol
LogP6.50
Rot. Bonds13

About [1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid

[1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid (PubChem CID 173406299) has the molecular formula C34H46N4O12S2 and a molecular weight of 766.89 g/mol. Its IUPAC name is [1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid.

Molecular Properties

Compound Name[1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid
PubChem CID173406299
Molecular FormulaC34H46N4O12S2
Molecular Weight766.89 g/mol
Exact Mass766.26
IUPAC Name[1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid
SMILESCN(C)C(=O)Oc1cccc2c(CCCCCCCCCCc3nccc4c(OC(=O)N(C)C)cccc34)nccc12.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C34H42N4O4.2H2O4S/c1-37(2)33(39)41-31-19-13-15-25-27(31)21-23-35-29(25)17-11-9-7-5-6-8-10-12-18-30-26-16-14-20-32(28(26)22-24-36-30)42-34(40)38(3)4;2*1-5(2,3)4/h13-16,19-24H,5-12,17-18H2,1-4H3;2*(H2,1,2,3,4)
InChIKeyHZLAYTKMOFZMDA-UHFFFAOYSA-N
XLogP6.50
TPSA234.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.89
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid 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

[1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide
CID 173406385
[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
[8-[[5-(dimethylcarbamoyloxy)quinolin-8-yl]methyl]quinolin-5-yl] N,N-dimethylcarbamate
CID 140575764
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
[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-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid?
The IUPAC name of [1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid (CID 173406299) is [1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid.
What is the SMILES notation for [1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid?
The canonical SMILES for [1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid is CN(C)C(=O)Oc1cccc2c(CCCCCCCCCCc3nccc4c(OC(=O)N(C)C)cccc34)nccc12.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of [1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid?
The InChIKey is HZLAYTKMOFZMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4.2H2O4S/c1-37(2)33(39)41-31-19-13-15-25-27(31)21-23-35-29(25)17-11-9-7-5-6-8-10-12-18-30-26-16-14-20-32(28(26)22-24-36-30)42-34(40)38(3)4;2*1-5(2,3)4/h13-16,19-24H,5-12,17-18H2,1-4H3;2*(H2,1,2,3,4).
What are the key properties of [1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid?
[1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid has a molecular weight of 766.89 g/mol, XLogP of 6.50, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[10-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]decyl]isoquinolin-5-yl] N,N-dimethylcarbamate;sulfuric acid is sourced from PubChem (CID 173406299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).