N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

C56H58Cl3N7O8 — CID 177223045

About N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (PubChem CID 177223045) has the molecular formula C56H58Cl3N7O8 and a molecular weight of 1063.48 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
• PubChem CID: 177223045
• Molecular Formula: C56H58Cl3N7O8
• Molecular Weight: 1063.48 g/mol
• Exact Mass: 1061.34
• IUPAC Name: N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
• SMILES: CCC(CC)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2)C(=O)NCCOCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
• InChI: InChI=1S/C56H58Cl3N7O8/c1-7-55(8-2,62-52(68)49-40-11-9-10-33-28-35(57)13-17-39(33)50(40)66(63-49)46-21-14-36(58)30-45(46)59)54(70)61-23-25-72-27-26-71-24-22-60-51(67)34-12-18-42-41(29-34)53(69)74-56(42)43-19-15-37(64(3)4)31-47(43)73-48-32-38(65(5)6)16-20-44(48)56/h12-21,28-32H,7-11,22-27H2,1-6H3,(H,60,67)(H,61,70)(H,62,68)
• InChIKey: OJQGSUGPLHKTBA-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 165.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.48
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

The IUPAC name of N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (CID 177223045) is N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.

What is the SMILES notation for N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

The canonical SMILES for N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is CCC(CC)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2)C(=O)NCCOCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.

What is the InChIKey of N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

The InChIKey is OJQGSUGPLHKTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58Cl3N7O8/c1-7-55(8-2,62-52(68)49-40-11-9-10-33-28-35(57)13-17-39(33)50(40)66(63-49)46-21-14-36(58)30-45(46)59)54(70)61-23-25-72-27-26-71-24-22-60-51(67)34-12-18-42-41(29-34)53(69)74-56(42)43-19-15-37(64(3)4)31-47(43)73-48-32-38(65(5)6)16-20-44(48)56/h12-21,28-32H,7-11,22-27H2,1-6H3,(H,60,67)(H,61,70)(H,62,68).

What are the key properties of N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?

N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide has a molecular weight of 1063.48 g/mol, XLogP of 9.56, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]pentan-3-yl]-12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 177223045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).