N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C50H62Cl2F3N9O9S — CID 87615681

About N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87615681) has the molecular formula C50H62Cl2F3N9O9S and a molecular weight of 1093.07 g/mol. Its IUPAC name is N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 87615681
• Molecular Formula: C50H62Cl2F3N9O9S
• Molecular Weight: 1093.07 g/mol
• Exact Mass: 1091.37
• IUPAC Name: N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
• SMILES: Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4CCCC4C(=O)N4CCN(C(=O)CC(N)CCCN(C)C)CC4)c3Cl)c2n1.O=C(O)C(F)(F)F.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
• InChI: InChI=1S/C36H48Cl2N6O5S.C12H13N3O2.C2HF3O2/c1-23-20-24(2)40-35-26(23)9-6-12-31(35)49-22-28-29(37)13-14-32(34(28)38)50(47,48)41-30-11-5-10-27(30)36(46)44-18-16-43(17-19-44)33(45)21-25(39)8-7-15-42(3)4;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;3-2(4,5)1(6)7/h6,9,12-14,20,25,27,30,41H,5,7-8,10-11,15-19,21-22,39H2,1-4H3;7H,1-6H2;(H,6,7)
• InChIKey: JHOCIJIAFKIYDN-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 218.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.07
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87615681) is N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4CCCC4C(=O)N4CCN(C(=O)CC(N)CCCN(C)C)CC4)c3Cl)c2n1.O=C(O)C(F)(F)F.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.

What is the InChIKey of N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?

The InChIKey is JHOCIJIAFKIYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48Cl2N6O5S.C12H13N3O2.C2HF3O2/c1-23-20-24(2)40-35-26(23)9-6-12-31(35)49-22-28-29(37)13-14-32(34(28)38)50(47,48)41-30-11-5-10-27(30)36(46)44-18-16-43(17-19-44)33(45)21-25(39)8-7-15-42(3)4;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;3-2(4,5)1(6)7/h6,9,12-14,20,25,27,30,41H,5,7-8,10-11,15-19,21-22,39H2,1-4H3;7H,1-6H2;(H,6,7).

What are the key properties of N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?

N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 1093.07 g/mol, XLogP of 4.73, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87615681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).