10-(4-ethoxyanilino)-12-piperidin-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

C27H25N3O3 — CID 4205678

About 10-(4-ethoxyanilino)-12-piperidin-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-(4-ethoxyanilino)-12-piperidin-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 4205678) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 10-(4-ethoxyanilino)-12-piperidin-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-(4-ethoxyanilino)-12-piperidin-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: 4205678
• Molecular Formula: C27H25N3O3
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.19
• IUPAC Name: 10-(4-ethoxyanilino)-12-piperidin-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: CCOc1ccc(Nc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
• InChI: InChI=1S/C27H25N3O3/c1-2-32-18-12-10-17(11-13-18)28-21-16-22(30-14-6-3-7-15-30)25-24-23(21)26(31)19-8-4-5-9-20(19)27(24)33-29-25/h4-5,8-13,16,28H,2-3,6-7,14-15H2,1H3
• InChIKey: RYWAGRNIUIDRKO-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	6.17
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'}

Frequently Asked Questions

What is the IUPAC name of 10-(4-ethoxyanilino)-12-piperidin-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-(4-ethoxyanilino)-12-piperidin-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 4205678) is 10-(4-ethoxyanilino)-12-piperidin-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-(4-ethoxyanilino)-12-piperidin-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-(4-ethoxyanilino)-12-piperidin-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 CCOc1ccc(Nc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.

What is the InChIKey of 10-(4-ethoxyanilino)-12-piperidin-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 RYWAGRNIUIDRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-2-32-18-12-10-17(11-13-18)28-21-16-22(30-14-6-3-7-15-30)25-24-23(21)26(31)19-8-4-5-9-20(19)27(24)33-29-25/h4-5,8-13,16,28H,2-3,6-7,14-15H2,1H3.

What are the key properties of 10-(4-ethoxyanilino)-12-piperidin-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-(4-ethoxyanilino)-12-piperidin-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 439.52 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-ethoxyanilino)-12-piperidin-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 4205678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).