2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide

C47H51N3O6S — CID 123985616

About 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide

2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide (PubChem CID 123985616) has the molecular formula C47H51N3O6S and a molecular weight of 786.01 g/mol. Its IUPAC name is 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide.

Molecular Properties

• Compound Name: 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide
• PubChem CID: 123985616
• Molecular Formula: C47H51N3O6S
• Molecular Weight: 786.01 g/mol
• Exact Mass: 785.35
• IUPAC Name: 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide
• SMILES: COc1ccc(Cn2c3c(c4cc(C(=O)NC5CCS(=O)(=O)C5)ccc42)C(C)(C)CC2(CC2CCc2ccc4[nH]c5c(c4c2)C(C)(C)CC2(CC2)C5=O)C3=O)cc1
• InChI: InChI=1S/C47H51N3O6S/c1-44(2)25-46(17-18-46)41(51)39-37(44)33-20-27(9-14-35(33)49-39)6-11-30-22-47(30)26-45(3,4)38-34-21-29(43(53)48-31-16-19-57(54,55)24-31)10-15-36(34)50(40(38)42(47)52)23-28-7-12-32(56-5)13-8-28/h7-10,12-15,20-21,30-31,49H,6,11,16-19,22-26H2,1-5H3,(H,48,53)
• InChIKey: OFZFWJQBDHQFNN-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 127.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.01
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide?

The IUPAC name of 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide (CID 123985616) is 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide.

What is the SMILES notation for 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide?

The canonical SMILES for 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide is COc1ccc(Cn2c3c(c4cc(C(=O)NC5CCS(=O)(=O)C5)ccc42)C(C)(C)CC2(CC2CCc2ccc4[nH]c5c(c4c2)C(C)(C)CC2(CC2)C5=O)C3=O)cc1.

What is the InChIKey of 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide?

The InChIKey is OFZFWJQBDHQFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N3O6S/c1-44(2)25-46(17-18-46)41(51)39-37(44)33-20-27(9-14-35(33)49-39)6-11-30-22-47(30)26-45(3,4)38-34-21-29(43(53)48-31-16-19-57(54,55)24-31)10-15-36(34)50(40(38)42(47)52)23-28-7-12-32(56-5)13-8-28/h7-10,12-15,20-21,30-31,49H,6,11,16-19,22-26H2,1-5H3,(H,48,53).

What are the key properties of 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide?

2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide has a molecular weight of 786.01 g/mol, XLogP of 8.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[2-(5,5-dimethyl-8-oxospiro[6,9-dihydrocarbazole-7,1'-cyclopropane]-3-yl)ethyl]-N-(1,1-dioxothiolan-3-yl)-9-[(4-methoxyphenyl)methyl]-5,5-dimethyl-8-oxospiro[6H-carbazole-7,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 123985616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).