15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid

C23H27NO4 — CID 21392066

IUPAC15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid
SMILESCCCCN1C2(C)c3ccccc3C1(CC)c1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C21H25N.C2H2O4/c1-4-6-15-22-20(3)16-11-7-9-13-18(16)21(22,5-2)19-14-10-8-12-17(19)20;3-1(4)2(5)6/h7-14H,4-6,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyWPQSDLWZDCGZBQ-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.19
Rot. Bonds4

About 15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid

15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid (PubChem CID 21392066) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid.

Molecular Properties

Compound Name15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid
PubChem CID21392066
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid
SMILESCCCCN1C2(C)c3ccccc3C1(CC)c1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C21H25N.C2H2O4/c1-4-6-15-22-20(3)16-11-7-9-13-18(16)21(22,5-2)19-14-10-8-12-17(19)20;3-1(4)2(5)6/h7-14H,4-6,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyWPQSDLWZDCGZBQ-UHFFFAOYSA-N
XLogP4.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid with MolForge

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Related Compounds

1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene-4-carbonitrile;oxalic acid
CID 21392148
2-(1-butyl-2,2,6,6-tetramethylpiperidin-4-yl)benzoic acid
CID 54530011
(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
CID 59869602
2-butyl-3-hydroxy-3-phenylisoindol-1-one
CID 4086644
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one
CID 59773729
4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
CID 58822027
(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360
oxalic acid;pentane
CID 158926498
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
(2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one
CID 58659962
1-(3-ethyl-3-phenylazetidin-1-yl)pentan-1-one
CID 163612961

Frequently Asked Questions

What is the IUPAC name of 15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid?
The IUPAC name of 15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid (CID 21392066) is 15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid.
What is the SMILES notation for 15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid?
The canonical SMILES for 15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid is CCCCN1C2(C)c3ccccc3C1(CC)c1ccccc12.O=C(O)C(=O)O.
What is the InChIKey of 15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid?
The InChIKey is WPQSDLWZDCGZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N.C2H2O4/c1-4-6-15-22-20(3)16-11-7-9-13-18(16)21(22,5-2)19-14-10-8-12-17(19)20;3-1(4)2(5)6/h7-14H,4-6,15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid?
15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid has a molecular weight of 381.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-butyl-1-ethyl-8-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene;oxalic acid is sourced from PubChem (CID 21392066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).