[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate

C33H29N3O6 — CID 70658630

About [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate

[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate (PubChem CID 70658630) has the molecular formula C33H29N3O6 and a molecular weight of 563.61 g/mol. Its IUPAC name is [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate.

Molecular Properties

• Compound Name: [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate
• PubChem CID: 70658630
• Molecular Formula: C33H29N3O6
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.21
• IUPAC Name: [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate
• SMILES: COc1cc(OC(=O)c2ccccc2[N+](=O)[O-])ccc1-c1ccc2c3c1CN(c1ccccc1OC)C3=CC(C)(C)N2
• InChI: InChI=1S/C33H29N3O6/c1-33(2)18-28-31-24(19-35(28)27-11-7-8-12-29(27)40-3)21(15-16-25(31)34-33)22-14-13-20(17-30(22)41-4)42-32(37)23-9-5-6-10-26(23)36(38)39/h5-18,34H,19H2,1-4H3
• InChIKey: AQPFEHOSHCCWTH-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate?

The IUPAC name of [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate (CID 70658630) is [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate.

What is the SMILES notation for [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate?

The canonical SMILES for [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate is COc1cc(OC(=O)c2ccccc2[N+](=O)[O-])ccc1-c1ccc2c3c1CN(c1ccccc1OC)C3=CC(C)(C)N2.

What is the InChIKey of [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate?

The InChIKey is AQPFEHOSHCCWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O6/c1-33(2)18-28-31-24(19-35(28)27-11-7-8-12-29(27)40-3)21(15-16-25(31)34-33)22-14-13-20(17-30(22)41-4)42-32(37)23-9-5-6-10-26(23)36(38)39/h5-18,34H,19H2,1-4H3.

What are the key properties of [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate?

[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate has a molecular weight of 563.61 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate is sourced from PubChem (CID 70658630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).