tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate

C24H27BrN6O4 — CID 178110888

About tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate

tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate (PubChem CID 178110888) has the molecular formula C24H27BrN6O4 and a molecular weight of 543.42 g/mol. Its IUPAC name is tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate
• PubChem CID: 178110888
• Molecular Formula: C24H27BrN6O4
• Molecular Weight: 543.42 g/mol
• Exact Mass: 542.13
• IUPAC Name: tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate
• SMILES: COc1ccc(C)c(-n2c(NC(=O)OC(C)(C)C)c(C(N)=O)c3c(Br)nc4c(ncn4C)c32)c1C
• InChI: InChI=1S/C24H27BrN6O4/c1-11-8-9-13(34-7)12(2)17(11)31-18-14(19(25)28-22-16(18)27-10-30(22)6)15(20(26)32)21(31)29-23(33)35-24(3,4)5/h8-10H,1-7H3,(H2,26,32)(H,29,33)
• InChIKey: UPNAOUGAUYSCMB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 126.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate?

The IUPAC name of tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate (CID 178110888) is tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate.

What is the SMILES notation for tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate?

The canonical SMILES for tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate is COc1ccc(C)c(-n2c(NC(=O)OC(C)(C)C)c(C(N)=O)c3c(Br)nc4c(ncn4C)c32)c1C.

What is the InChIKey of tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate?

The InChIKey is UPNAOUGAUYSCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN6O4/c1-11-8-9-13(34-7)12(2)17(11)31-18-14(19(25)28-22-16(18)27-10-30(22)6)15(20(26)32)21(31)29-23(33)35-24(3,4)5/h8-10H,1-7H3,(H2,26,32)(H,29,33).

What are the key properties of tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate?

tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate has a molecular weight of 543.42 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-bromo-10-carbamoyl-12-(3-methoxy-2,6-dimethylphenyl)-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-11-yl]carbamate is sourced from PubChem (CID 178110888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).