(2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid

C22H23NO4 — CID 70573399

IUPAC(2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc2c(c1)Cc1ccccc1[C@H]1CNCC[C@H]21
InChIInChI=1S/C18H19N.C4H4O4/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)18-12-19-10-9-17(15)18;5-3(6)1-2-4(7)8/h1-8,17-19H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-,18-;/m1./s1
InChIKeyUACHTRAFUHVISW-JQUKZVPISA-N
MW365.43 g/mol
LogP3.16
Rot. Bonds2

About (2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid

(2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid (PubChem CID 70573399) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid
PubChem CID70573399
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc2c(c1)Cc1ccccc1[C@H]1CNCC[C@H]21
InChIInChI=1S/C18H19N.C4H4O4/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)18-12-19-10-9-17(15)18;5-3(6)1-2-4(7)8/h1-8,17-19H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-,18-;/m1./s1
InChIKeyUACHTRAFUHVISW-JQUKZVPISA-N
XLogP3.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid?
The IUPAC name of (2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid (CID 70573399) is (2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid.
What is the SMILES notation for (2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid?
The canonical SMILES for (2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.c1ccc2c(c1)Cc1ccccc1[C@H]1CNCC[C@H]21.
What is the InChIKey of (2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid?
The InChIKey is UACHTRAFUHVISW-JQUKZVPISA-N. The full InChI is InChI=1S/C18H19N.C4H4O4/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)18-12-19-10-9-17(15)18;5-3(6)1-2-4(7)8/h1-8,17-19H,9-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-,18-;/m1./s1.
What are the key properties of (2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid?
(2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid has a molecular weight of 365.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid is sourced from PubChem (CID 70573399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).