methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate

C32H32ClN4O4Tl — CID 168851990

About methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate

methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate (PubChem CID 168851990) has the molecular formula C32H32ClN4O4Tl and a molecular weight of 776.47 g/mol. Its IUPAC name is methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate
• PubChem CID: 168851990
• Molecular Formula: C32H32ClN4O4Tl
• Molecular Weight: 776.47 g/mol
• Exact Mass: 776.19
• IUPAC Name: methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate
• SMILES: COC(=O)CCC1=C(C)C2=N/C1=C\c1c(CCC(=O)OC)c(C)c3n1[Tl](Cl)n1/c(cc(C)/c1=C/2)=C\C1=N/C(=C\3)C=C1C
• InChI: InChI=1S/C32H32N4O4.ClH.Tl/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22;;/h11-16H,7-10H2,1-6H3;1H;/q-2;;+3/p-1/b21-13-,22-14-,25-13-,26-15-,27-14-,28-15-,29-16-,30-16-
• InChIKey: VAWPWDZFDCVZFC-BKEFEOELSA-M
• XLogP: 4.03
• TPSA: 87.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.47
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate?

The IUPAC name of methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate (CID 168851990) is methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate.

What is the SMILES notation for methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate?

The canonical SMILES for methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate is COC(=O)CCC1=C(C)C2=N/C1=C\c1c(CCC(=O)OC)c(C)c3n1[Tl](Cl)n1/c(cc(C)/c1=C/2)=C\C1=N/C(=C\3)C=C1C.

What is the InChIKey of methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate?

The InChIKey is VAWPWDZFDCVZFC-BKEFEOELSA-M. The full InChI is InChI=1S/C32H32N4O4.ClH.Tl/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22;;/h11-16H,7-10H2,1-6H3;1H;/q-2;;+3/p-1/b21-13-,22-14-,25-13-,26-15-,27-14-,28-15-,29-16-,30-16-;;.

What are the key properties of methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate?

methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate has a molecular weight of 776.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[22-chloro-5-(3-methoxy-3-oxopropyl)-4,10,15,20-tetramethyl-21,23,24,25-tetraza-22-thallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate is sourced from PubChem (CID 168851990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).