tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate

C30H40N2O4 — CID 91024218

About tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate

tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate (PubChem CID 91024218) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate
• PubChem CID: 91024218
• Molecular Formula: C30H40N2O4
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.30
• IUPAC Name: tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCCCc1cc2c3c(c1)CCC(=O)N3CCC2)CCc1cccc(O)c1
• InChI: InChI=1S/C30H40N2O4/c1-30(2,3)36-29(35)31(18-15-22-10-7-12-26(33)21-22)16-6-4-5-9-23-19-24-11-8-17-32-27(34)14-13-25(20-23)28(24)32/h7,10,12,19-21,33H,4-6,8-9,11,13-18H2,1-3H3
• InChIKey: MJHDQIBNXKVGRL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate?

The IUPAC name of tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate (CID 91024218) is tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate?

The canonical SMILES for tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate is CC(C)(C)OC(=O)N(CCCCCc1cc2c3c(c1)CCC(=O)N3CCC2)CCc1cccc(O)c1.

What is the InChIKey of tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate?

The InChIKey is MJHDQIBNXKVGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-30(2,3)36-29(35)31(18-15-22-10-7-12-26(33)21-22)16-6-4-5-9-23-19-24-11-8-17-32-27(34)14-13-25(20-23)28(24)32/h7,10,12,19-21,33H,4-6,8-9,11,13-18H2,1-3H3.

What are the key properties of tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate?

tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate has a molecular weight of 492.66 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(3-hydroxyphenyl)ethyl]-N-[5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamate is sourced from PubChem (CID 91024218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).