10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C25H29N3O3 — CID 20868319

About 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 20868319) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

• Compound Name: 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
• PubChem CID: 20868319
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
• SMILES: CCOCCCNc1cc(N2CCCC(C)C2)c2noc3c2c1C(=O)c1ccccc1-3
• InChI: InChI=1S/C25H29N3O3/c1-3-30-13-7-11-26-19-14-20(28-12-6-8-16(2)15-28)23-22-21(19)24(29)17-9-4-5-10-18(17)25(22)31-27-23/h4-5,9-10,14,16,26H,3,6-8,11-13,15H2,1-2H3
• InChIKey: XJXLUWMLJJCQTE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The IUPAC name of 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 20868319) is 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

What is the SMILES notation for 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The canonical SMILES for 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is CCOCCCNc1cc(N2CCCC(C)C2)c2noc3c2c1C(=O)c1ccccc1-3.

What is the InChIKey of 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

The InChIKey is XJXLUWMLJJCQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-30-13-7-11-26-19-14-20(28-12-6-8-16(2)15-28)23-22-21(19)24(29)17-9-4-5-10-18(17)25(22)31-27-23/h4-5,9-10,14,16,26H,3,6-8,11-13,15H2,1-2H3.

What are the key properties of 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?

10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 419.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 20868319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).