tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate

C33H32N6O3 — CID 58034439

About tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate

tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate (PubChem CID 58034439) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
• PubChem CID: 58034439
• Molecular Formula: C33H32N6O3
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.25
• IUPAC Name: tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
• SMILES: Cc1cc2ncc3cc(-c4ccc(C#N)cc4)c(-c4ccc(C5(NC(=O)OC(C)(C)C)CC(C)(O)C5)cc4)nc3n2n1
• InChI: InChI=1S/C33H32N6O3/c1-20-14-27-35-17-24-15-26(22-8-6-21(16-34)7-9-22)28(36-29(24)39(27)38-20)23-10-12-25(13-11-23)33(18-32(5,41)19-33)37-30(40)42-31(2,3)4/h6-15,17,41H,18-19H2,1-5H3,(H,37,40)
• InChIKey: KJPGTSLSICLOOR-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 125.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate (CID 58034439) is tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate is Cc1cc2ncc3cc(-c4ccc(C#N)cc4)c(-c4ccc(C5(NC(=O)OC(C)(C)C)CC(C)(O)C5)cc4)nc3n2n1.

What is the InChIKey of tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?

The InChIKey is KJPGTSLSICLOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3/c1-20-14-27-35-17-24-15-26(22-8-6-21(16-34)7-9-22)28(36-29(24)39(27)38-20)23-10-12-25(13-11-23)33(18-32(5,41)19-33)37-30(40)42-31(2,3)4/h6-15,17,41H,18-19H2,1-5H3,(H,37,40).

What are the key properties of tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?

tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate has a molecular weight of 560.66 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[11-(4-cyanophenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate is sourced from PubChem (CID 58034439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).