tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H33N5O6 — CID 178110780

About tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 178110780) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 178110780
• Molecular Formula: C29H33N5O6
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-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)c3cnc4nc(C)oc4c32)c1C
• InChI: InChI=1S/C29H33N5O6/c1-15-11-12-20(37-10)16(2)21(15)33-22-19(14-31-24-23(22)38-17(3)32-24)18(13-30)25(33)34(26(35)39-28(4,5)6)27(36)40-29(7,8)9/h11-12,14H,1-10H3
• InChIKey: LVVITVFRARHVSJ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 132.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 178110780) is tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-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)c3cnc4nc(C)oc4c32)c1C.

What is the InChIKey of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is LVVITVFRARHVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-15-11-12-20(37-10)16(2)21(15)33-22-19(14-31-24-23(22)38-17(3)32-24)18(13-30)25(33)34(26(35)39-28(4,5)6)27(36)40-29(7,8)9/h11-12,14H,1-10H3.

What are the key properties of tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 547.61 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[10-cyano-12-(3-methoxy-2,6-dimethylphenyl)-4-methyl-3-oxa-5,7,12-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-11-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 178110780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).