benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate

C35H43N5O5S — CID 139833050

IUPACbenzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate
SMILESCOc1ccc(CC(CN2CCN(C(=O)OCc3ccccc3)CC2)N(CCN(C)C)S(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C35H43N5O5S/c1-37(2)18-23-40(46(42,43)34-11-7-10-30-25-36-17-16-33(30)34)31(24-28-12-14-32(44-3)15-13-28)26-38-19-21-39(22-20-38)35(41)45-27-29-8-5-4-6-9-29/h4-17,25,31H,18-24,26-27H2,1-3H3
InChIKeyRYPQWPXOEIUBSL-UHFFFAOYSA-N
MW645.83 g/mol
LogP4.36
Rot. Bonds13

About benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate

benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate (PubChem CID 139833050) has the molecular formula C35H43N5O5S and a molecular weight of 645.83 g/mol. Its IUPAC name is benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate
PubChem CID139833050
Molecular FormulaC35H43N5O5S
Molecular Weight645.83 g/mol
Exact Mass645.30
IUPAC Namebenzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate
SMILESCOc1ccc(CC(CN2CCN(C(=O)OCc3ccccc3)CC2)N(CCN(C)C)S(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C35H43N5O5S/c1-37(2)18-23-40(46(42,43)34-11-7-10-30-25-36-17-16-33(30)34)31(24-28-12-14-32(44-3)15-13-28)26-38-19-21-39(22-20-38)35(41)45-27-29-8-5-4-6-9-29/h4-17,25,31H,18-24,26-27H2,1-3H3
InChIKeyRYPQWPXOEIUBSL-UHFFFAOYSA-N
XLogP4.36
TPSA95.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.83
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate 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

benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate
CID 66554217
[1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate
CID 19796387
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 19796283
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 3838
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
benzyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 69162546
methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
benzyl 4-(2-methylsulfonyloxypropyl)piperazine-1-carboxylate
CID 86651906
ethyl 4-(isoquinolin-5-ylsulfonylamino)piperidine-1-carboxylate
CID 25043133
ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate
CID 3839401
N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide
CID 67860207

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate (CID 139833050) is benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate is COc1ccc(CC(CN2CCN(C(=O)OCc3ccccc3)CC2)N(CCN(C)C)S(=O)(=O)c2cccc3cnccc23)cc1.
What is the InChIKey of benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate?
The InChIKey is RYPQWPXOEIUBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5S/c1-37(2)18-23-40(46(42,43)34-11-7-10-30-25-36-17-16-33(30)34)31(24-28-12-14-32(44-3)15-13-28)26-38-19-21-39(22-20-38)35(41)45-27-29-8-5-4-6-9-29/h4-17,25,31H,18-24,26-27H2,1-3H3.
What are the key properties of benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate?
benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate has a molecular weight of 645.83 g/mol, XLogP of 4.36, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 139833050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).