tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate

C33H35N5O4 — CID 58034748

About tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate

tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate (PubChem CID 58034748) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate
• PubChem CID: 58034748
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate
• SMILES: COc1c(-c2ccccc2)c(-c2ccc(C3(NC(=O)OC(C)(C)C)CC(C)(O)C3)cc2)nc2c1cnc1cc(C)nn12
• InChI: InChI=1S/C33H35N5O4/c1-20-16-25-34-17-24-28(41-6)26(21-10-8-7-9-11-21)27(35-29(24)38(25)37-20)22-12-14-23(15-13-22)33(18-32(5,40)19-33)36-30(39)42-31(2,3)4/h7-17,40H,18-19H2,1-6H3,(H,36,39)
• InChIKey: UHTBKFUITYAQNP-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate (CID 58034748) is tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate is COc1c(-c2ccccc2)c(-c2ccc(C3(NC(=O)OC(C)(C)C)CC(C)(O)C3)cc2)nc2c1cnc1cc(C)nn12.

What is the InChIKey of tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate?

The InChIKey is UHTBKFUITYAQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-20-16-25-34-17-24-28(41-6)26(21-10-8-7-9-11-21)27(35-29(24)38(25)37-20)22-12-14-23(15-13-22)33(18-32(5,40)19-33)36-30(39)42-31(2,3)4/h7-17,40H,18-19H2,1-6H3,(H,36,39).

What are the key properties of tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate?

tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate has a molecular weight of 565.67 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-1-[4-(10-methoxy-4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-methylcyclobutyl]carbamate is sourced from PubChem (CID 58034748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).