(Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine

C23H23NO6 — CID 6437006

IUPAC(Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine
SMILESCNCC1COC2(O1)c1ccccc1C=Cc1ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H19NO2.C4H4O4/c1-20-12-16-13-21-19(22-16)17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)19;5-3(6)1-2-4(7)8/h2-11,16,20H,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCHACKLOZIYSBHC-BTJKTKAUSA-N
MW409.44 g/mol
LogP2.72
Rot. Bonds4

About (Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine

(Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine (PubChem CID 6437006) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine
PubChem CID6437006
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine
SMILESCNCC1COC2(O1)c1ccccc1C=Cc1ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H19NO2.C4H4O4/c1-20-12-16-13-21-19(22-16)17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)19;5-3(6)1-2-4(7)8/h2-11,16,20H,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCHACKLOZIYSBHC-BTJKTKAUSA-N
XLogP2.72
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine (CID 6437006) is (Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine is CNCC1COC2(O1)c1ccccc1C=Cc1ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine?
The InChIKey is CHACKLOZIYSBHC-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H19NO2.C4H4O4/c1-20-12-16-13-21-19(22-16)17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)19;5-3(6)1-2-4(7)8/h2-11,16,20H,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine?
(Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine has a molecular weight of 409.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-methyl-1-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethanamine is sourced from PubChem (CID 6437006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).