2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid

C26H30N2O5 — CID 69220385

IUPAC2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid
SMILESCOc1ccc(CCN(CCCCC(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C(=O)O)cc1
InChIInChI=1S/C26H30N2O5/c1-33-22-8-5-18(6-9-22)11-14-27(26(31)32)13-3-2-4-23(29)21-16-19-7-10-24(30)28-15-12-20(17-21)25(19)28/h5-6,8-9,16-17H,2-4,7,10-15H2,1H3,(H,31,32)
InChIKeyPRKUJOCSAOEMLZ-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.11
Rot. Bonds10

About 2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid

2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid (PubChem CID 69220385) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid
PubChem CID69220385
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid
SMILESCOc1ccc(CCN(CCCCC(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C(=O)O)cc1
InChIInChI=1S/C26H30N2O5/c1-33-22-8-5-18(6-9-22)11-14-27(26(31)32)13-3-2-4-23(29)21-16-19-7-10-24(30)28-15-12-20(17-21)25(19)28/h5-6,8-9,16-17H,2-4,7,10-15H2,1H3,(H,31,32)
InChIKeyPRKUJOCSAOEMLZ-UHFFFAOYSA-N
XLogP4.11
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid?
The IUPAC name of 2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid (CID 69220385) is 2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid is COc1ccc(CCN(CCCCC(=O)c2cc3c4c(c2)CCN4C(=O)CC3)C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid?
The InChIKey is PRKUJOCSAOEMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-33-22-8-5-18(6-9-22)11-14-27(26(31)32)13-3-2-4-23(29)21-16-19-7-10-24(30)28-15-12-20(17-21)25(19)28/h5-6,8-9,16-17H,2-4,7,10-15H2,1H3,(H,31,32).
What are the key properties of 2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid?
2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid has a molecular weight of 450.54 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid is sourced from PubChem (CID 69220385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).