[4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone

C30H42N2O4 — CID 110072862

About [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone

[4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-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 110072862) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-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: [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-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: 110072862
• Molecular Formula: C30H42N2O4
• Molecular Weight: 494.68 g/mol
• Exact Mass: 494.31
• IUPAC Name: [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-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)CN1CCOCCOc2ccc(C(=O)N3CCC(CCO)CC3)cc2Cc2cccc(c2)C1
• InChI: InChI=1S/C30H42N2O4/c1-23(2)21-31-13-15-35-16-17-36-29-7-6-27(30(34)32-11-8-24(9-12-32)10-14-33)20-28(29)19-25-4-3-5-26(18-25)22-31/h3-7,18,20,23-24,33H,8-17,19,21-22H2,1-2H3
• InChIKey: QCDQGSSMHQGBTH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-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 [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone (CID 110072862) is [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-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 [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-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 [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-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)CN1CCOCCOc2ccc(C(=O)N3CCC(CCO)CC3)cc2Cc2cccc(c2)C1.

What is the InChIKey of [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-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 QCDQGSSMHQGBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-23(2)21-31-13-15-35-16-17-36-29-7-6-27(30(34)32-11-8-24(9-12-32)10-14-33)20-28(29)19-25-4-3-5-26(18-25)22-31/h3-7,18,20,23-24,33H,8-17,19,21-22H2,1-2H3.

What are the key properties of [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone?

[4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-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 494.68 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-hydroxyethyl)piperidin-1-yl]-[15-(2-methylpropyl)-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 110072862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).