(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone

C31H40N2O5 — CID 110072627

About (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone (PubChem CID 110072627) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone.

Molecular Properties

• Compound Name: (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
• PubChem CID: 110072627
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
• SMILES: O=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2)N1C2CCC1CC(O)C2
• InChI: InChI=1S/C31H40N2O5/c34-29-19-27-5-6-28(20-29)33(27)31(35)24-4-7-30-25(18-24)17-22-2-1-3-23(16-22)21-32(10-13-37-14-15-38-30)26-8-11-36-12-9-26/h1-4,7,16,18,26-29,34H,5-6,8-15,17,19-21H2
• InChIKey: VBGFEAGUYDCUNB-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone?

The IUPAC name of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone (CID 110072627) is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone.

What is the SMILES notation for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone?

The canonical SMILES for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone is O=C(c1ccc2c(c1)Cc1cccc(c1)CN(C1CCOCC1)CCOCCO2)N1C2CCC1CC(O)C2.

What is the InChIKey of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone?

The InChIKey is VBGFEAGUYDCUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c34-29-19-27-5-6-28(20-29)33(27)31(35)24-4-7-30-25(18-24)17-22-2-1-3-23(16-22)21-32(10-13-37-14-15-38-30)26-8-11-36-12-9-26/h1-4,7,16,18,26-29,34H,5-6,8-15,17,19-21H2.

What are the key properties of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone?

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone has a molecular weight of 520.67 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone is sourced from PubChem (CID 110072627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).