tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate

C31H33N5O4 — CID 123568507

About tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate

tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate (PubChem CID 123568507) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate
• PubChem CID: 123568507
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate
• SMILES: CCc1nnc2n1-c1cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(O)C4)cc3)nc1OC2
• InChI: InChI=1S/C31H33N5O4/c1-5-25-34-35-26-18-39-28-24(36(25)26)15-23(19-9-7-6-8-10-19)27(32-28)20-11-13-21(14-12-20)31(16-22(37)17-31)33-29(38)40-30(2,3)4/h6-15,22,37H,5,16-18H2,1-4H3,(H,33,38)
• InChIKey: QRTHTTRLXWZMIH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate (CID 123568507) is tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate is CCc1nnc2n1-c1cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(O)C4)cc3)nc1OC2.

What is the InChIKey of tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate?

The InChIKey is QRTHTTRLXWZMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-5-25-34-35-26-18-39-28-24(36(25)26)15-23(19-9-7-6-8-10-19)27(32-28)20-11-13-21(14-12-20)31(16-22(37)17-31)33-29(38)40-30(2,3)4/h6-15,22,37H,5,16-18H2,1-4H3,(H,33,38).

What are the key properties of tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate?

tert-butyl N-[1-[4-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate has a molecular weight of 539.64 g/mol, XLogP of 5.33, 5 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-(3-ethyl-12-phenyl-8-oxa-2,4,5,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-11-yl)phenyl]-3-hydroxycyclobutyl]carbamate is sourced from PubChem (CID 123568507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).