1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide

C45H58ClN5O7Si — CID 167427761

About 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide

1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide (PubChem CID 167427761) has the molecular formula C45H58ClN5O7Si and a molecular weight of 844.53 g/mol. Its IUPAC name is 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide
• PubChem CID: 167427761
• Molecular Formula: C45H58ClN5O7Si
• Molecular Weight: 844.53 g/mol
• Exact Mass: 843.38
• IUPAC Name: 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide
• SMILES: CN(C)C(=O)C1CN(c2ccc3c(c2)[Si](C)(C)c2cc(N4CC(C(=O)N(C)C)C4)ccc2C32OC(=O)c3ccc(C(=O)NCCOCCOCCCCCCCl)cc32)C1
• InChI: InChI=1S/C45H58ClN5O7Si/c1-48(2)42(53)31-26-50(27-31)33-12-15-36-39(24-33)59(5,6)40-25-34(51-28-32(29-51)43(54)49(3)4)13-16-37(40)45(36)38-23-30(11-14-35(38)44(55)58-45)41(52)47-18-20-57-22-21-56-19-10-8-7-9-17-46/h11-16,23-25,31-32H,7-10,17-22,26-29H2,1-6H3,(H,47,52)
• InChIKey: JICWNGYNGCUNKM-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 120.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	844.53
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide?

The IUPAC name of 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide (CID 167427761) is 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide.

What is the SMILES notation for 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide?

The canonical SMILES for 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide is CN(C)C(=O)C1CN(c2ccc3c(c2)[Si](C)(C)c2cc(N4CC(C(=O)N(C)C)C4)ccc2C32OC(=O)c3ccc(C(=O)NCCOCCOCCCCCCCl)cc32)C1.

What is the InChIKey of 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide?

The InChIKey is JICWNGYNGCUNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58ClN5O7Si/c1-48(2)42(53)31-26-50(27-31)33-12-15-36-39(24-33)59(5,6)40-25-34(51-28-32(29-51)43(54)49(3)4)13-16-37(40)45(36)38-23-30(11-14-35(38)44(55)58-45)41(52)47-18-20-57-22-21-56-19-10-8-7-9-17-46/h11-16,23-25,31-32H,7-10,17-22,26-29H2,1-6H3,(H,47,52).

What are the key properties of 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide?

1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide has a molecular weight of 844.53 g/mol, XLogP of 3.90, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide is sourced from PubChem (CID 167427761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).