2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate

C71H66N4O12 — CID 159257187

About 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate

2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate (PubChem CID 159257187) has the molecular formula C71H66N4O12 and a molecular weight of 1167.32 g/mol. Its IUPAC name is 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate
• PubChem CID: 159257187
• Molecular Formula: C71H66N4O12
• Molecular Weight: 1167.32 g/mol
• Exact Mass: 1166.47
• IUPAC Name: 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate
• SMILES: COCCOC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)N(C(c1ccc(OC)cc1)c1ccc(OC)cc1)C3.COCCOC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
• InChI: InChI=1S/C43H40N2O7.C28H26N2O5/c1-49-21-22-52-43(48)29-13-18-36-33(24-29)38-35-25-45(40(26-9-14-30(50-2)15-10-26)27-11-16-31(51-3)17-12-27)42(47)39(35)37-32-8-5-4-7-28(32)23-34(37)41(38)44(36)19-6-20-46;1-34-11-12-35-28(33)17-7-8-22-19(14-17)24-21-15-29-27(32)25(21)23-18-6-3-2-5-16(18)13-20(23)26(24)30(22)9-4-10-31/h4-5,7-18,24,40,46H,6,19-23,25H2,1-3H3;2-3,5-8,14,31H,4,9-13,15H2,1H3,(H,29,32)
• InChIKey: KWAWFHZWFFOAQA-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 189.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.32
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate?

The IUPAC name of 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate (CID 159257187) is 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate.

What is the SMILES notation for 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate?

The canonical SMILES for 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate is COCCOC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)N(C(c1ccc(OC)cc1)c1ccc(OC)cc1)C3.COCCOC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3.

What is the InChIKey of 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate?

The InChIKey is KWAWFHZWFFOAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N2O7.C28H26N2O5/c1-49-21-22-52-43(48)29-13-18-36-33(24-29)38-35-25-45(40(26-9-14-30(50-2)15-10-26)27-11-16-31(51-3)17-12-27)42(47)39(35)37-32-8-5-4-7-28(32)23-34(37)41(38)44(36)19-6-20-46;1-34-11-12-35-28(33)17-7-8-22-19(14-17)24-21-15-29-27(32)25(21)23-18-6-3-2-5-16(18)13-20(23)26(24)30(22)9-4-10-31/h4-5,7-18,24,40,46H,6,19-23,25H2,1-3H3;2-3,5-8,14,31H,4,9-13,15H2,1H3,(H,29,32).

What are the key properties of 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate?

2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate has a molecular weight of 1167.32 g/mol, XLogP of 11.11, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 13-[bis(4-methoxyphenyl)methyl]-3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate;2-methoxyethyl 3-(3-hydroxypropyl)-14-oxo-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaene-7-carboxylate is sourced from PubChem (CID 159257187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).