tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate

C25H39ClN2O3Si — CID 100957618

About tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate

tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate (PubChem CID 100957618) has the molecular formula C25H39ClN2O3Si and a molecular weight of 479.14 g/mol. Its IUPAC name is tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate
• PubChem CID: 100957618
• Molecular Formula: C25H39ClN2O3Si
• Molecular Weight: 479.14 g/mol
• Exact Mass: 478.24
• IUPAC Name: tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate
• SMILES: COc1cc2c3c(cn2[Si](C(C)C)(C(C)C)C(C)C)CCN(C(=O)OC(C)(C)C)c3c1Cl
• InChI: InChI=1S/C25H39ClN2O3Si/c1-15(2)32(16(3)4,17(5)6)28-14-18-11-12-27(24(29)31-25(7,8)9)23-21(18)19(28)13-20(30-10)22(23)26/h13-17H,11-12H2,1-10H3
• InChIKey: IOLQLBKSISFQRD-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 43.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.14
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate?

The IUPAC name of tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate (CID 100957618) is tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate.

What is the SMILES notation for tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate?

The canonical SMILES for tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate is COc1cc2c3c(cn2[Si](C(C)C)(C(C)C)C(C)C)CCN(C(=O)OC(C)(C)C)c3c1Cl.

What is the InChIKey of tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate?

The InChIKey is IOLQLBKSISFQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClN2O3Si/c1-15(2)32(16(3)4,17(5)6)28-14-18-11-12-27(24(29)31-25(7,8)9)23-21(18)19(28)13-20(30-10)22(23)26/h13-17H,11-12H2,1-10H3.

What are the key properties of tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate?

tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate has a molecular weight of 479.14 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-chloro-10-methoxy-2-tri(propan-2-yl)silyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-7-carboxylate is sourced from PubChem (CID 100957618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).