1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol

C46H58N4O7 — CID 123823669

About 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol

1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol (PubChem CID 123823669) has the molecular formula C46H58N4O7 and a molecular weight of 778.99 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol
• PubChem CID: 123823669
• Molecular Formula: C46H58N4O7
• Molecular Weight: 778.99 g/mol
• Exact Mass: 778.43
• IUPAC Name: 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol
• SMILES: CCN1CCN(CC(O)COc2c(OC)cc3c4c2Oc2cc5c(cc2OC)CCN(C)C5Cc2ccc(cc2)Oc2cc(ccc2OC)CC4N(C)CC3)CC1
• InChI: InChI=1S/C46H58N4O7/c1-7-49-18-20-50(21-19-49)28-34(51)29-55-45-43(54-6)26-33-15-17-48(3)38-23-31-10-13-39(52-4)41(24-31)56-35-11-8-30(9-12-35)22-37-36-27-42(57-46(45)44(33)38)40(53-5)25-32(36)14-16-47(37)2/h8-13,24-27,34,37-38,51H,7,14-23,28-29H2,1-6H3
• InChIKey: WBNMIRFNQKVRRP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 88.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.99
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol?

The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol (CID 123823669) is 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol.

What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol?

The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol is CCN1CCN(CC(O)COc2c(OC)cc3c4c2Oc2cc5c(cc2OC)CCN(C)C5Cc2ccc(cc2)Oc2cc(ccc2OC)CC4N(C)CC3)CC1.

What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol?

The InChIKey is WBNMIRFNQKVRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O7/c1-7-49-18-20-50(21-19-49)28-34(51)29-55-45-43(54-6)26-33-15-17-48(3)38-23-31-10-13-39(52-4)41(24-31)56-35-11-8-30(9-12-35)22-37-36-27-42(57-46(45)44(33)38)40(53-5)25-32(36)14-16-47(37)2/h8-13,24-27,34,37-38,51H,7,14-23,28-29H2,1-6H3.

What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol?

1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol has a molecular weight of 778.99 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylpiperazin-1-yl)-3-[(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl)oxy]propan-2-ol is sourced from PubChem (CID 123823669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).