methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate

C67H83ClN6O16Si — CID 174039684

About methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate

methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate (PubChem CID 174039684) has the molecular formula C67H83ClN6O16Si and a molecular weight of 1291.97 g/mol. Its IUPAC name is methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate
• PubChem CID: 174039684
• Molecular Formula: C67H83ClN6O16Si
• Molecular Weight: 1291.97 g/mol
• Exact Mass: 1290.53
• IUPAC Name: methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate
• SMILES: COC(=O)CN(CC(=O)OC)c1ccccc1OCCOc1cc(NC(=O)C2CN(c3ccc4c(c3)[Si](C)(C)c3cc(N5CCC5)ccc3C43OC(=O)c4ccc(COCNCCOCCOCCCCCCCl)cc43)C2)ccc1N(CC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C67H83ClN6O16Si/c1-81-61(75)40-73(41-62(76)82-2)55-14-9-10-15-57(55)88-32-33-89-58-35-48(17-23-56(58)74(42-63(77)83-3)43-64(78)84-4)70-65(79)47-38-72(39-47)50-19-22-53-60(37-50)91(5,6)59-36-49(71-26-13-27-71)18-21-52(59)67(53)54-34-46(16-20-51(54)66(80)90-67)44-87-45-69-25-29-86-31-30-85-28-12-8-7-11-24-68/h9-10,14-23,34-37,47,69H,7-8,11-13,24-33,38-45H2,1-6H3,(H,70,79)
• InChIKey: QHAGVFGFFBQMPL-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 231.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.97
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate?

The IUPAC name of methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate (CID 174039684) is methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate.

What is the SMILES notation for methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate?

The canonical SMILES for methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate is COC(=O)CN(CC(=O)OC)c1ccccc1OCCOc1cc(NC(=O)C2CN(c3ccc4c(c3)[Si](C)(C)c3cc(N5CCC5)ccc3C43OC(=O)c4ccc(COCNCCOCCOCCCCCCCl)cc43)C2)ccc1N(CC(=O)OC)CC(=O)OC.

What is the InChIKey of methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate?

The InChIKey is QHAGVFGFFBQMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H83ClN6O16Si/c1-81-61(75)40-73(41-62(76)82-2)55-14-9-10-15-57(55)88-32-33-89-58-35-48(17-23-56(58)74(42-63(77)83-3)43-64(78)84-4)70-65(79)47-38-72(39-47)50-19-22-53-60(37-50)91(5,6)59-36-49(71-26-13-27-71)18-21-52(59)67(53)54-34-46(16-20-51(54)66(80)90-67)44-87-45-69-25-29-86-31-30-85-28-12-8-7-11-24-68/h9-10,14-23,34-37,47,69H,7-8,11-13,24-33,38-45H2,1-6H3,(H,70,79).

What are the key properties of methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate?

methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate has a molecular weight of 1291.97 g/mol, XLogP of 6.23, 35 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate is sourced from PubChem (CID 174039684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).