tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate

C31H40N2O5 — CID 69220167

IUPACtert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C(C)C(CCC(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccccc1OC
InChIInChI=1S/C31H40N2O5/c1-7-32(30(36)38-31(3,4)5)20(2)24(25-10-8-9-11-27(25)37-6)13-14-26(34)23-18-21-12-15-28(35)33-17-16-22(19-23)29(21)33/h8-11,18-20,24H,7,12-17H2,1-6H3
InChIKeyHCDWZRASQOJDRJ-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.92
Rot. Bonds9

About tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate

tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate (PubChem CID 69220167) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate
PubChem CID69220167
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Nametert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C(C)C(CCC(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccccc1OC
InChIInChI=1S/C31H40N2O5/c1-7-32(30(36)38-31(3,4)5)20(2)24(25-10-8-9-11-27(25)37-6)13-14-26(34)23-18-21-12-15-28(35)33-17-16-22(19-23)29(21)33/h8-11,18-20,24H,7,12-17H2,1-6H3
InChIKeyHCDWZRASQOJDRJ-UHFFFAOYSA-N
XLogP5.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate (CID 69220167) is tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate is CCN(C(=O)OC(C)(C)C)C(C)C(CCC(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccccc1OC.
What is the InChIKey of tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate?
The InChIKey is HCDWZRASQOJDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-7-32(30(36)38-31(3,4)5)20(2)24(25-10-8-9-11-27(25)37-6)13-14-26(34)23-18-21-12-15-28(35)33-17-16-22(19-23)29(21)33/h8-11,18-20,24H,7,12-17H2,1-6H3.
What are the key properties of tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate?
tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[3-(2-methoxyphenyl)-6-oxo-6-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)hexan-2-yl]carbamate is sourced from PubChem (CID 69220167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).