(Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid

C30H38ClN3O7S — CID 67191642

IUPAC(Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid
SMILESCN(C)CCCS(=O)(=O)N(CCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C30H38ClN3O7S/c1-33(2)15-4-18-42(39,40)34(26(29(37)38)20-27(35)36)16-17-41-24-10-5-21-11-14-32-28(25(21)19-24)30(12-3-13-30)22-6-8-23(31)9-7-22/h5-10,19-20,28,32H,3-4,11-18H2,1-2H3,(H,35,36)(H,37,38)/b26-20-
InChIKeyYJGBSGKTXZJSMO-QOMWVZHYSA-N
MW620.17 g/mol
LogP3.66
Rot. Bonds14

About (Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid

(Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid (PubChem CID 67191642) has the molecular formula C30H38ClN3O7S and a molecular weight of 620.17 g/mol. Its IUPAC name is (Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid
PubChem CID67191642
Molecular FormulaC30H38ClN3O7S
Molecular Weight620.17 g/mol
Exact Mass619.21
IUPAC Name(Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid
SMILESCN(C)CCCS(=O)(=O)N(CCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C30H38ClN3O7S/c1-33(2)15-4-18-42(39,40)34(26(29(37)38)20-27(35)36)16-17-41-24-10-5-21-11-14-32-28(25(21)19-24)30(12-3-13-30)22-6-8-23(31)9-7-22/h5-10,19-20,28,32H,3-4,11-18H2,1-2H3,(H,35,36)(H,37,38)/b26-20-
InChIKeyYJGBSGKTXZJSMO-QOMWVZHYSA-N
XLogP3.66
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.17
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid?
The IUPAC name of (Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid (CID 67191642) is (Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid is CN(C)CCCS(=O)(=O)N(CCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid?
The InChIKey is YJGBSGKTXZJSMO-QOMWVZHYSA-N. The full InChI is InChI=1S/C30H38ClN3O7S/c1-33(2)15-4-18-42(39,40)34(26(29(37)38)20-27(35)36)16-17-41-24-10-5-21-11-14-32-28(25(21)19-24)30(12-3-13-30)22-6-8-23(31)9-7-22/h5-10,19-20,28,32H,3-4,11-18H2,1-2H3,(H,35,36)(H,37,38)/b26-20-.
What are the key properties of (Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid?
(Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid has a molecular weight of 620.17 g/mol, XLogP of 3.66, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl-[3-(dimethylamino)propylsulfonyl]amino]but-2-enedioic acid is sourced from PubChem (CID 67191642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).