4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol

C55H61ClN6O8S2 — CID 176987892

About 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol

4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol (PubChem CID 176987892) has the molecular formula C55H61ClN6O8S2 and a molecular weight of 1033.71 g/mol. Its IUPAC name is 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol.

Molecular Properties

• Compound Name: 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol
• PubChem CID: 176987892
• Molecular Formula: C55H61ClN6O8S2
• Molecular Weight: 1033.71 g/mol
• Exact Mass: 1032.37
• IUPAC Name: 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol
• SMILES: C=CCCC(C(=O)NC)N1C(=O)c2cccc3c(C4CCN(c5nc6cc(CSN7C(C(=C)C)CC(Nc8cccc(-c9sc(C(=O)O)c(OCC=O)c9Cl)c8)CC7(C)C)ccc6o5)CC4)ccc1c23.CO
• InChI: InChI=1S/C54H57ClN6O7S2.CH4O/c1-7-8-15-42(50(63)56-6)60-41-18-17-37(38-13-10-14-39(45(38)41)51(60)64)33-20-22-59(23-21-33)53-58-40-26-32(16-19-44(40)68-53)30-69-61-43(31(2)3)28-36(29-54(61,4)5)57-35-12-9-11-34(27-35)48-46(55)47(67-25-24-62)49(70-48)52(65)66;1-2/h7,9-14,16-19,24,26-27,33,36,42-43,57H,1-2,8,15,20-23,25,28-30H2,3-6H3,(H,56,63)(H,65,66);2H,1H3
• InChIKey: UICATDARYBPDGD-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 177.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.71
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol?

The IUPAC name of 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol (CID 176987892) is 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol.

What is the SMILES notation for 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol?

The canonical SMILES for 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol is C=CCCC(C(=O)NC)N1C(=O)c2cccc3c(C4CCN(c5nc6cc(CSN7C(C(=C)C)CC(Nc8cccc(-c9sc(C(=O)O)c(OCC=O)c9Cl)c8)CC7(C)C)ccc6o5)CC4)ccc1c23.CO.

What is the InChIKey of 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol?

The InChIKey is UICATDARYBPDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57ClN6O7S2.CH4O/c1-7-8-15-42(50(63)56-6)60-41-18-17-37(38-13-10-14-39(45(38)41)51(60)64)33-20-22-59(23-21-33)53-58-40-26-32(16-19-44(40)68-53)30-69-61-43(31(2)3)28-36(29-54(61,4)5)57-35-12-9-11-34(27-35)48-46(55)47(67-25-24-62)49(70-48)52(65)66;1-2/h7,9-14,16-19,24,26-27,33,36,42-43,57H,1-2,8,15,20-23,25,28-30H2,3-6H3,(H,56,63)(H,65,66);2H,1H3.

What are the key properties of 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol?

4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol has a molecular weight of 1033.71 g/mol, XLogP of 11.12, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[3-[[2,2-dimethyl-1-[[2-[4-[1-[1-(methylamino)-1-oxohex-5-en-2-yl]-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfanyl]-6-prop-1-en-2-ylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;methanol is sourced from PubChem (CID 176987892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).