5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate

C90H98N4O13S2 — CID 159804675

IUPAC5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate
SMILESC=CC(=O)OCCCCCNc1ccc2c3c(cccc13)C(=O)N(C1CCCCCCCCCCC1)C2=O.C=CC(=O)OCCS(=O)c1ccc2c3c(cccc13)C(=O)N(CCCCCC)C2=O.C=CC(=O)OCCSc1ccc2c3c(cccc13)C(=O)N(CCCCCC)C2=O.CC#CC#CC#CC#CC#CC
InChIInChI=1S/C32H42N2O4.C23H25NO5S.C23H25NO4S.C12H6/c1-2-29(35)38-23-14-10-13-22-33-28-21-20-27-30-25(28)18-15-19-26(30)31(36)34(32(27)37)24-16-11-8-6-4-3-5-7-9-12-17-24;1-3-5-6-7-13-24-22(26)17-10-8-9-16-19(12-11-18(21(16)17)23(24)27)30(28)15-14-29-20(25)4-2;1-3-5-6-7-13-24-22(26)17-10-8-9-16-19(29-15-14-28-20(25)4-2)12-11-18(21(16)17)23(24)27;1-3-5-7-9-11-12-10-8-6-4-2/h2,15,18-21,24,33H,1,3-14,16-17,22-23H2;4,8-12H,2-3,5-7,13-15H2,1H3;4,8-12H,2-3,5-7,13-15H2,1H3;1-2H3
InChIKeyNKFVMKZVPXBJLG-UHFFFAOYSA-N
MW1507.92 g/mol
LogP17.15
Rot. Bonds29

About 5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate

5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate (PubChem CID 159804675) has the molecular formula C90H98N4O13S2 and a molecular weight of 1507.92 g/mol. Its IUPAC name is 5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate.

Molecular Properties

Compound Name5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate
PubChem CID159804675
Molecular FormulaC90H98N4O13S2
Molecular Weight1507.92 g/mol
Exact Mass1506.66
IUPAC Name5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate
SMILESC=CC(=O)OCCCCCNc1ccc2c3c(cccc13)C(=O)N(C1CCCCCCCCCCC1)C2=O.C=CC(=O)OCCS(=O)c1ccc2c3c(cccc13)C(=O)N(CCCCCC)C2=O.C=CC(=O)OCCSc1ccc2c3c(cccc13)C(=O)N(CCCCCC)C2=O.CC#CC#CC#CC#CC#CC
InChIInChI=1S/C32H42N2O4.C23H25NO5S.C23H25NO4S.C12H6/c1-2-29(35)38-23-14-10-13-22-33-28-21-20-27-30-25(28)18-15-19-26(30)31(36)34(32(27)37)24-16-11-8-6-4-3-5-7-9-12-17-24;1-3-5-6-7-13-24-22(26)17-10-8-9-16-19(12-11-18(21(16)17)23(24)27)30(28)15-14-29-20(25)4-2;1-3-5-6-7-13-24-22(26)17-10-8-9-16-19(29-15-14-28-20(25)4-2)12-11-18(21(16)17)23(24)27;1-3-5-7-9-11-12-10-8-6-4-2/h2,15,18-21,24,33H,1,3-14,16-17,22-23H2;4,8-12H,2-3,5-7,13-15H2,1H3;4,8-12H,2-3,5-7,13-15H2,1H3;1-2H3
InChIKeyNKFVMKZVPXBJLG-UHFFFAOYSA-N
XLogP17.15
TPSA220.14 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001507.92
LogP ≤ 517.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate 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 5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate?
The IUPAC name of 5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate (CID 159804675) is 5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate.
What is the SMILES notation for 5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate?
The canonical SMILES for 5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate is C=CC(=O)OCCCCCNc1ccc2c3c(cccc13)C(=O)N(C1CCCCCCCCCCC1)C2=O.C=CC(=O)OCCS(=O)c1ccc2c3c(cccc13)C(=O)N(CCCCCC)C2=O.C=CC(=O)OCCSc1ccc2c3c(cccc13)C(=O)N(CCCCCC)C2=O.CC#CC#CC#CC#CC#CC.
What is the InChIKey of 5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate?
The InChIKey is NKFVMKZVPXBJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4.C23H25NO5S.C23H25NO4S.C12H6/c1-2-29(35)38-23-14-10-13-22-33-28-21-20-27-30-25(28)18-15-19-26(30)31(36)34(32(27)37)24-16-11-8-6-4-3-5-7-9-12-17-24;1-3-5-6-7-13-24-22(26)17-10-8-9-16-19(12-11-18(21(16)17)23(24)27)30(28)15-14-29-20(25)4-2;1-3-5-6-7-13-24-22(26)17-10-8-9-16-19(29-15-14-28-20(25)4-2)12-11-18(21(16)17)23(24)27;1-3-5-7-9-11-12-10-8-6-4-2/h2,15,18-21,24,33H,1,3-14,16-17,22-23H2;4,8-12H,2-3,5-7,13-15H2,1H3;4,8-12H,2-3,5-7,13-15H2,1H3;1-2H3.
What are the key properties of 5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate?
5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate has a molecular weight of 1507.92 g/mol, XLogP of 17.15, 29 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyclododecyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]pentyl prop-2-enoate;dodeca-2,4,6,8,10-pentayne;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl prop-2-enoate;2-(2-hexyl-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfinylethyl prop-2-enoate is sourced from PubChem (CID 159804675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).