oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile

C26H30N2O4 — CID 23723097

IUPACoxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
SMILESN#CC1(CCCN2CCCCC2)c2ccccc2CCc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C24H28N2.C2H2O4/c25-19-24(15-8-18-26-16-6-1-7-17-26)22-11-4-2-9-20(22)13-14-21-10-3-5-12-23(21)24;3-1(4)2(5)6/h2-5,9-12H,1,6-8,13-18H2;(H,3,4)(H,5,6)
InChIKeyIUZKXQUCLGGLDO-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.02
Rot. Bonds4

About oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile

oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile (PubChem CID 23723097) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile.

Molecular Properties

Compound Nameoxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
PubChem CID23723097
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nameoxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
SMILESN#CC1(CCCN2CCCCC2)c2ccccc2CCc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C24H28N2.C2H2O4/c25-19-24(15-8-18-26-16-6-1-7-17-26)22-11-4-2-9-20(22)13-14-21-10-3-5-12-23(21)24;3-1(4)2(5)6/h2-5,9-12H,1,6-8,13-18H2;(H,3,4)(H,5,6)
InChIKeyIUZKXQUCLGGLDO-UHFFFAOYSA-N
XLogP4.02
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;1-[(E)-3-phenylprop-2-enyl]-4-(2-phenylpropyl)piperazine
CID 23724167
2-Naphthalenemethanamine, 1,2-dihydro-N,N-dimethyl-4-phenyl-, ethanedioate (1:1)
CID 3068597
4-(4-Benzylphenyl)-1-methylpiperidine;oxalic acid
CID 90674648
Piperazine, 1-(3-(2-benzylinden-3-yl)propyl)-4-methyl-, oxalate (1:2)
CID 203660
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentan)-3'-amine, N,N-dimethyl-, ethanedioate (1:1)
CID 3039888
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentane)-3'-methylamine, N,N-dimethyl-, ethanedioate (1:1)
CID 3039898
Oxalic acid--N,N-dimethyl-2-(4-phenyl-1,2-dihydronaphthalen-2-yl)ethan-1-amine (1/1)
CID 3068601
1-(4-Cyano-4,4-diphenyl-butyl)-piperidine-4-carboxylic acid
CID 11689833
4-(3-Benzylphenyl)-1-methylpiperidine;oxalic acid
CID 90674647
1-Cycloheptyl-4-(4-phenylcyclohexyl)piperazine;oxalic acid
CID 90483895
alpha,alpha-Diphenyl-4-morpholinebutyronitrile oxalate
CID 24840211
alpha-Cyclopentyl-alpha-phenyl-1-piperidinebutyronitrile oxalate
CID 24842566

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile?
The IUPAC name of oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile (CID 23723097) is oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile.
What is the SMILES notation for oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile?
The canonical SMILES for oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile is N#CC1(CCCN2CCCCC2)c2ccccc2CCc2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile?
The InChIKey is IUZKXQUCLGGLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2.C2H2O4/c25-19-24(15-8-18-26-16-6-1-7-17-26)22-11-4-2-9-20(22)13-14-21-10-3-5-12-23(21)24;3-1(4)2(5)6/h2-5,9-12H,1,6-8,13-18H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile?
oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile has a molecular weight of 434.54 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile is sourced from PubChem (CID 23723097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).