(1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

C29H25N5O4 — CID 23240509

About (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

(1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one (PubChem CID 23240509) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one.

Molecular Properties

• Compound Name: (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
• PubChem CID: 23240509
• Molecular Formula: C29H25N5O4
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.19
• IUPAC Name: (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
• SMILES: Cc1cn2c(nc1=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H25N5O4/c1-19-17-34-27-24(32-33-30)25(38-28(34)31-26(19)35)23(37-27)18-36-29(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,23-25,27H,18H2,1H3/t23-,24-,25+,27-/m1/s1
• InChIKey: YAZLJJANROPZEK-HIQYAUPDSA-N
• XLogP: 4.90
• TPSA: 111.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?

The IUPAC name of (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one (CID 23240509) is (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one.

What is the SMILES notation for (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?

The canonical SMILES for (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one is Cc1cn2c(nc1=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?

The InChIKey is YAZLJJANROPZEK-HIQYAUPDSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-19-17-34-27-24(32-33-30)25(38-28(34)31-26(19)35)23(37-27)18-36-29(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-17,23-25,27H,18H2,1H3/t23-,24-,25+,27-/m1/s1.

What are the key properties of (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one?

(1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one has a molecular weight of 507.55 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10R,12R)-12-azido-4-methyl-10-(trityloxymethyl)-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one is sourced from PubChem (CID 23240509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).