11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene

C27H28N2O5 — CID 74953596

About 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene

11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene (PubChem CID 74953596) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene.

Molecular Properties

• Compound Name: 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
• PubChem CID: 74953596
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
• SMILES: COc1ccc2c3c1OC1C4(OC)C=CC5(C(c6cccc([N+](=O)[O-])c6)C4)C(C2)N(C)CCC315
• InChI: InChI=1S/C27H28N2O5/c1-28-12-11-27-22-17-7-8-20(32-2)23(22)34-24(27)25(33-3)9-10-26(27,21(28)14-17)19(15-25)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3
• InChIKey: VWQZGDTVUHHSDR-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 74.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?

The IUPAC name of 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene (CID 74953596) is 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene.

What is the SMILES notation for 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?

The canonical SMILES for 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene is COc1ccc2c3c1OC1C4(OC)C=CC5(C(c6cccc([N+](=O)[O-])c6)C4)C(C2)N(C)CCC315.

What is the InChIKey of 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?

The InChIKey is VWQZGDTVUHHSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-28-12-11-27-22-17-7-8-20(32-2)23(22)34-24(27)25(33-3)9-10-26(27,21(28)14-17)19(15-25)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3.

What are the key properties of 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene?

11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene has a molecular weight of 460.53 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,15-dimethoxy-5-methyl-18-(3-nitrophenyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene is sourced from PubChem (CID 74953596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).