tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H31ClN4O5S — CID 178110860

About tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 178110860) has the molecular formula C29H31ClN4O5S and a molecular weight of 583.11 g/mol. Its IUPAC name is tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 178110860
• Molecular Formula: C29H31ClN4O5S
• Molecular Weight: 583.11 g/mol
• Exact Mass: 582.17
• IUPAC Name: tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: COc1ccc(C)c(-n2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C#N)c3c(Cl)nc4ccsc4c32)c1C
• InChI: InChI=1S/C29H31ClN4O5S/c1-15-10-11-19(37-9)16(2)21(15)33-22-20(24(30)32-18-12-13-40-23(18)22)17(14-31)25(33)34(26(35)38-28(3,4)5)27(36)39-29(6,7)8/h10-13H,1-9H3
• InChIKey: ZGCZSFPPMRMXDP-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 106.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.11
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 178110860) is tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(C)c(-n2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C#N)c3c(Cl)nc4ccsc4c32)c1C.

What is the InChIKey of tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is ZGCZSFPPMRMXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5S/c1-15-10-11-19(37-9)16(2)21(15)33-22-20(24(30)32-18-12-13-40-23(18)22)17(14-31)25(33)34(26(35)38-28(3,4)5)27(36)39-29(6,7)8/h10-13H,1-9H3.

What are the key properties of tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 583.11 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-chloro-10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-3-thia-7,12-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 178110860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).