(E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine

C24H23NO4 — CID 6445879

IUPAC(E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine
SMILESNC1C=CC2(CC1)c1ccccc1C=Cc1ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H19N.C4H4O4/c21-17-11-13-20(14-12-17)18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)20;5-3(6)1-2-4(7)8/h1-11,13,17H,12,14,21H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVCUUGWONAQIOQF-WLHGVMLRSA-N
MW389.45 g/mol
LogP3.85
Rot. Bonds2

About (E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine

(E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine (PubChem CID 6445879) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine
PubChem CID6445879
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine
SMILESNC1C=CC2(CC1)c1ccccc1C=Cc1ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H19N.C4H4O4/c21-17-11-13-20(14-12-17)18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)20;5-3(6)1-2-4(7)8/h1-11,13,17H,12,14,21H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVCUUGWONAQIOQF-WLHGVMLRSA-N
XLogP3.85
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine with MolForge

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Related Compounds

3-Pyridinecarboxylic acid, 6-(3,3-diphenylpropyl)-1,2,5,6-tetrahydro-
CID 195764
Benzeneethanamine, 4-pentyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445250
Benzeneethanamine, 4-hexyl-alpha-methyl-, (E)-2-butenedioate (1:1)
CID 6445251
Benzeneethanamine, 4-heptyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445252
Cpg 191
CID 6445880
3-Butenylamine, N,N-dimethyl-4-(o-phenethylphenyl)-, fumarate (1:1)
CID 6433751
Dibenzo(b,e)selenepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, maleate (1:1)
CID 6433877
Cycloheptylamine, 4,4-diphenyl-, maleate
CID 6435061
Cycloheptylamine, 4,4-diphenyl-N-methyl-, maleate
CID 6435062
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentan)-3'-amine, N-methyl-, (Z)-2-butenedioate (1:1)
CID 6445881
2-Cyclohexen-1-amine, 5,5-diphenyl-N-methyl-, maleate
CID 6446304
Cyclohexanamine, 4,4-diphenyl-, maleate
CID 6446305

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine (CID 6445879) is (E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine is NC1C=CC2(CC1)c1ccccc1C=Cc1ccccc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine?
The InChIKey is VCUUGWONAQIOQF-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H19N.C4H4O4/c21-17-11-13-20(14-12-17)18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)20;5-3(6)1-2-4(7)8/h1-11,13,17H,12,14,21H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine?
(E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine has a molecular weight of 389.45 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine is sourced from PubChem (CID 6445879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).