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

C31H42N2O4 — CID 110072876

About (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(3-methylbutyl)-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-(3-methylbutyl)-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 110072876) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(3-methylbutyl)-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-(3-methylbutyl)-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: 110072876
• Molecular Formula: C31H42N2O4
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.31
• IUPAC Name: (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
• SMILES: CC(C)CCN1CCOCCOc2ccc(C(=O)N3C4CCC3CC(O)C4)cc2Cc2cccc(c2)C1
• InChI: InChI=1S/C31H42N2O4/c1-22(2)10-11-32-12-13-36-14-15-37-30-9-6-25(18-26(30)17-23-4-3-5-24(16-23)21-32)31(35)33-27-7-8-28(33)20-29(34)19-27/h3-6,9,16,18,22,27-29,34H,7-8,10-15,17,19-21H2,1-2H3
• InChIKey: MBIONQCMXGBGMB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(3-methylbutyl)-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-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone (CID 110072876) is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone is CC(C)CCN1CCOCCOc2ccc(C(=O)N3C4CCC3CC(O)C4)cc2Cc2cccc(c2)C1.

What is the InChIKey of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(3-methylbutyl)-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 MBIONQCMXGBGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-22(2)10-11-32-12-13-36-14-15-37-30-9-6-25(18-26(30)17-23-4-3-5-24(16-23)21-32)31(35)33-27-7-8-28(33)20-29(34)19-27/h3-6,9,16,18,22,27-29,34H,7-8,10-15,17,19-21H2,1-2H3.

What are the key properties of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(3-methylbutyl)-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-(3-methylbutyl)-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 506.69 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(3-methylbutyl)-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 110072876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).