oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C32H35NO5 — CID 70582054

IUPACoxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESO=C(O)C(=O)O.c1ccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(Oc3ccccc3)cc24)cc1
InChIInChI=1S/C30H33NO.C2H2O4/c1-3-9-23(10-4-1)16-19-31-20-18-30-17-8-7-13-27(30)29(31)21-24-14-15-26(22-28(24)30)32-25-11-5-2-6-12-25;3-1(4)2(5)6/h1-6,9-12,14-15,22,27,29H,7-8,13,16-21H2;(H,3,4)(H,5,6)/t27-,29+,30+;/m0./s1
InChIKeyUQYRKCVAVPYEDZ-QYVXJREKSA-N
MW513.63 g/mol
LogP5.94
Rot. Bonds5

About oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 70582054) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Nameoxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID70582054
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Nameoxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESO=C(O)C(=O)O.c1ccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(Oc3ccccc3)cc24)cc1
InChIInChI=1S/C30H33NO.C2H2O4/c1-3-9-23(10-4-1)16-19-31-20-18-30-17-8-7-13-27(30)29(31)21-24-14-15-26(22-28(24)30)32-25-11-5-2-6-12-25;3-1(4)2(5)6/h1-6,9-12,14-15,22,27,29H,7-8,13,16-21H2;(H,3,4)(H,5,6)/t27-,29+,30+;/m0./s1
InChIKeyUQYRKCVAVPYEDZ-QYVXJREKSA-N
XLogP5.94
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 70582054) is oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is O=C(O)C(=O)O.c1ccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(Oc3ccccc3)cc24)cc1.
What is the InChIKey of oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is UQYRKCVAVPYEDZ-QYVXJREKSA-N. The full InChI is InChI=1S/C30H33NO.C2H2O4/c1-3-9-23(10-4-1)16-19-31-20-18-30-17-8-7-13-27(30)29(31)21-24-14-15-26(22-28(24)30)32-25-11-5-2-6-12-25;3-1(4)2(5)6/h1-6,9-12,14-15,22,27,29H,7-8,13,16-21H2;(H,3,4)(H,5,6)/t27-,29+,30+;/m0./s1.
What are the key properties of oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 513.63 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;(1R,9R,10R)-4-phenoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 70582054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).