7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid

C19H24N2O3 — CID 59535511

IUPAC7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1cc2cccc3c2n1CCC3
InChIInChI=1S/C19H24N2O3/c22-17(23)10-3-1-2-4-11-20-19(24)16-13-15-8-5-7-14-9-6-12-21(16)18(14)15/h5,7-8,13H,1-4,6,9-12H2,(H,20,24)(H,22,23)
InChIKeyDUXMSKSHUVDMKA-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.35
Rot. Bonds8

About 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid

7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid (PubChem CID 59535511) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid.

Molecular Properties

Compound Name7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid
PubChem CID59535511
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1cc2cccc3c2n1CCC3
InChIInChI=1S/C19H24N2O3/c22-17(23)10-3-1-2-4-11-20-19(24)16-13-15-8-5-7-14-9-6-12-21(16)18(14)15/h5,7-8,13H,1-4,6,9-12H2,(H,20,24)(H,22,23)
InChIKeyDUXMSKSHUVDMKA-UHFFFAOYSA-N
XLogP3.35
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid?
The IUPAC name of 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid (CID 59535511) is 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid.
What is the SMILES notation for 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid?
The canonical SMILES for 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid is O=C(O)CCCCCCNC(=O)c1cc2cccc3c2n1CCC3.
What is the InChIKey of 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid?
The InChIKey is DUXMSKSHUVDMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-17(23)10-3-1-2-4-11-20-19(24)16-13-15-8-5-7-14-9-6-12-21(16)18(14)15/h5,7-8,13H,1-4,6,9-12H2,(H,20,24)(H,22,23).
What are the key properties of 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid?
7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid has a molecular weight of 328.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid is sourced from PubChem (CID 59535511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).