oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene

C26H30N2O4 — CID 19791515

IUPACoxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
SMILESO=C(O)C(=O)O.c1ccc(CCCCN2C3CCCC2c2c([nH]c4ccccc24)C3)cc1
InChIInChI=1S/C24H28N2.C2H2O4/c1-2-9-18(10-3-1)11-6-7-16-26-19-12-8-15-23(26)24-20-13-4-5-14-21(20)25-22(24)17-19;3-1(4)2(5)6/h1-5,9-10,13-14,19,23,25H,6-8,11-12,15-17H2;(H,3,4)(H,5,6)
InChIKeyUCEDPPQWLJVKCX-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.80
Rot. Bonds5

About oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene

oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene (PubChem CID 19791515) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Nameoxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
PubChem CID19791515
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nameoxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
SMILESO=C(O)C(=O)O.c1ccc(CCCCN2C3CCCC2c2c([nH]c4ccccc24)C3)cc1
InChIInChI=1S/C24H28N2.C2H2O4/c1-2-9-18(10-3-1)11-6-7-16-26-19-12-8-15-23(26)24-20-13-4-5-14-21(20)25-22(24)17-19;3-1(4)2(5)6/h1-5,9-10,13-14,19,23,25H,6-8,11-12,15-17H2;(H,3,4)(H,5,6)
InChIKeyUCEDPPQWLJVKCX-UHFFFAOYSA-N
XLogP4.80
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The IUPAC name of oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene (CID 19791515) is oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The canonical SMILES for oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene is O=C(O)C(=O)O.c1ccc(CCCCN2C3CCCC2c2c([nH]c4ccccc24)C3)cc1.
What is the InChIKey of oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
The InChIKey is UCEDPPQWLJVKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2.C2H2O4/c1-2-9-18(10-3-1)11-6-7-16-26-19-12-8-15-23(26)24-20-13-4-5-14-21(20)25-22(24)17-19;3-1(4)2(5)6/h1-5,9-10,13-14,19,23,25H,6-8,11-12,15-17H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene?
oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene has a molecular weight of 434.54 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 19791515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).