(E)-but-2-enedioic acid;N-methylspiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine

C24H25NO4 — CID 6445881

IUPAC(E)-but-2-enedioic acid;N-methylspiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine
SMILESCNC1CCC2(C1)c1ccccc1C=Cc1ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H21N.C4H4O4/c1-21-17-12-13-20(14-17)18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)20;5-3(6)1-2-4(7)8/h2-11,17,21H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWBADQDZPACTBLR-WLHGVMLRSA-N
MW391.47 g/mol
LogP3.94
Rot. Bonds3

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

(E)-but-2-enedioic acid;N-methylspiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine (PubChem CID 6445881) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-methylspiro[cyclopentane-3,2'-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;N-methylspiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine
PubChem CID6445881
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(E)-but-2-enedioic acid;N-methylspiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine
SMILESCNC1CCC2(C1)c1ccccc1C=Cc1ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H21N.C4H4O4/c1-21-17-12-13-20(14-17)18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)20;5-3(6)1-2-4(7)8/h2-11,17,21H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWBADQDZPACTBLR-WLHGVMLRSA-N
XLogP3.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;N-methylspiro[cyclopentane-3,2'-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-[[(3R)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid
CID 49836187
1-[(3R)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 49836189
1-[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 49836295
2-(1-Spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-ylazetidin-3-ylidene)acetic acid
CID 49836635
3-[[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]amino]propanoic acid
CID 52945978
CB 2201
CID 6444786
Benzeneethanamine, 4-butyl-N,alpha-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445249
Cpg 191
CID 6445880
Spiro(5H-dibenzo(a,d)cycloheptene-5,1'-cyclopentan)-3'-amine, N,N-dimethyl-, ethanedioate (1:1)
CID 3039888
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
3-Buten-1-amine, N,N-dimethyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6434406

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-methylspiro[cyclopentane-3,2'-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;N-methylspiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine (CID 6445881) is (E)-but-2-enedioic acid;N-methylspiro[cyclopentane-3,2'-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;N-methylspiro[cyclopentane-3,2'-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;N-methylspiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine is CNC1CCC2(C1)c1ccccc1C=Cc1ccccc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-methylspiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine?
The InChIKey is WBADQDZPACTBLR-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H21N.C4H4O4/c1-21-17-12-13-20(14-17)18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)20;5-3(6)1-2-4(7)8/h2-11,17,21H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-methylspiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine?
(E)-but-2-enedioic acid;N-methylspiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine has a molecular weight of 391.47 g/mol, XLogP of 3.94, 3 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;N-methylspiro[cyclopentane-3,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine is sourced from PubChem (CID 6445881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).