(16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol

C28H32N4O4 — CID 136596247

About (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol

(16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol (PubChem CID 136596247) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol.

Molecular Properties

• Compound Name: (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol
• PubChem CID: 136596247
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol
• SMILES: Oc1ccc2cc1OCC/C=C\COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
• InChI: InChI=1S/C28H32N4O4/c33-25-8-6-21-19-27(25)35-16-5-1-4-15-34-20-22-18-23(30-28-29-11-10-24(21)31-28)7-9-26(22)36-17-14-32-12-2-3-13-32/h1,4,6-11,18-19,33H,2-3,5,12-17,20H2,(H,29,30,31)/b4-1-
• InChIKey: KFVGBLFBLWBSQZ-RJRFIUFISA-N
• XLogP: 4.92
• TPSA: 88.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol?

The IUPAC name of (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol (CID 136596247) is (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol.

What is the SMILES notation for (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol?

The canonical SMILES for (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol is Oc1ccc2cc1OCC/C=C\COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1.

What is the InChIKey of (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol?

The InChIKey is KFVGBLFBLWBSQZ-RJRFIUFISA-N. The full InChI is InChI=1S/C28H32N4O4/c33-25-8-6-21-19-27(25)35-16-5-1-4-15-34-20-22-18-23(30-28-29-11-10-24(21)31-28)7-9-26(22)36-17-14-32-12-2-3-13-32/h1,4,6-11,18-19,33H,2-3,5,12-17,20H2,(H,29,30,31)/b4-1-.

What are the key properties of (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol?

(16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol has a molecular weight of 488.59 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol is sourced from PubChem (CID 136596247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).