N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide

C26H31N3O4 — CID 143768142

IUPACN-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide
SMILESCCc1ccc(NC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=CNOC1CCCCO1
InChIInChI=1S/C20H20N2O.C6H11NO3/c1-2-14-8-10-16(11-9-14)21-20(23)18-13-22-12-4-6-15-5-3-7-17(18)19(15)22;8-5-7-10-6-3-1-2-4-9-6/h3,5,7-11,13H,2,4,6,12H2,1H3,(H,21,23);5-6H,1-4H2,(H,7,8)
InChIKeyIACFCWBJKNKLKI-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.59
Rot. Bonds6

About N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide

N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide (PubChem CID 143768142) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide
PubChem CID143768142
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide
SMILESCCc1ccc(NC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=CNOC1CCCCO1
InChIInChI=1S/C20H20N2O.C6H11NO3/c1-2-14-8-10-16(11-9-14)21-20(23)18-13-22-12-4-6-15-5-3-7-17(18)19(15)22;8-5-7-10-6-3-1-2-4-9-6/h3,5,7-11,13H,2,4,6,12H2,1H3,(H,21,23);5-6H,1-4H2,(H,7,8)
InChIKeyIACFCWBJKNKLKI-UHFFFAOYSA-N
XLogP4.59
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide?
The IUPAC name of N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide (CID 143768142) is N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide.
What is the SMILES notation for N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide?
The canonical SMILES for N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide is CCc1ccc(NC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=CNOC1CCCCO1.
What is the InChIKey of N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide?
The InChIKey is IACFCWBJKNKLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O.C6H11NO3/c1-2-14-8-10-16(11-9-14)21-20(23)18-13-22-12-4-6-15-5-3-7-17(18)19(15)22;8-5-7-10-6-3-1-2-4-9-6/h3,5,7-11,13H,2,4,6,12H2,1H3,(H,21,23);5-6H,1-4H2,(H,7,8).
What are the key properties of N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide?
N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide has a molecular weight of 449.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide is sourced from PubChem (CID 143768142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).