10-(2,5-dimethylanilino)-12-pyrrolidin-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

C26H23N3O2 — CID 20868268

About 10-(2,5-dimethylanilino)-12-pyrrolidin-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-(2,5-dimethylanilino)-12-pyrrolidin-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 20868268) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 10-(2,5-dimethylanilino)-12-pyrrolidin-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-(2,5-dimethylanilino)-12-pyrrolidin-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: 20868268
• Molecular Formula: C26H23N3O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.18
• IUPAC Name: 10-(2,5-dimethylanilino)-12-pyrrolidin-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: Cc1ccc(C)c(Nc2cc(N3CCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1
• InChI: InChI=1S/C26H23N3O2/c1-15-9-10-16(2)19(13-15)27-20-14-21(29-11-5-6-12-29)24-23-22(20)25(30)17-7-3-4-8-18(17)26(23)31-28-24/h3-4,7-10,13-14,27H,5-6,11-12H2,1-2H3
• InChIKey: MDLXGNBGZHDGKW-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2,5-dimethylanilino)-12-pyrrolidin-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-(2,5-dimethylanilino)-12-pyrrolidin-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 20868268) is 10-(2,5-dimethylanilino)-12-pyrrolidin-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-(2,5-dimethylanilino)-12-pyrrolidin-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-(2,5-dimethylanilino)-12-pyrrolidin-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 Cc1ccc(C)c(Nc2cc(N3CCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c1.

What is the InChIKey of 10-(2,5-dimethylanilino)-12-pyrrolidin-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 MDLXGNBGZHDGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-15-9-10-16(2)19(13-15)27-20-14-21(29-11-5-6-12-29)24-23-22(20)25(30)17-7-3-4-8-18(17)26(23)31-28-24/h3-4,7-10,13-14,27H,5-6,11-12H2,1-2H3.

What are the key properties of 10-(2,5-dimethylanilino)-12-pyrrolidin-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-(2,5-dimethylanilino)-12-pyrrolidin-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 409.49 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,5-dimethylanilino)-12-pyrrolidin-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 20868268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).