16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid

C20H19NO4 — CID 6445496

IUPAC16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2c(c1)CC1CNC2c2ccccc21
InChIInChI=1S/C16H15N.C4H4O4/c1-2-7-14-11(5-1)9-12-10-17-16(14)15-8-4-3-6-13(12)15;5-3(6)1-2-4(7)8/h1-8,12,16-17H,9-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIQMRSPGOBWXPQK-WLHGVMLRSA-N
MW337.38 g/mol
LogP2.73
Rot. Bonds2

About 16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid

16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid (PubChem CID 6445496) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid
PubChem CID6445496
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc2c(c1)CC1CNC2c2ccccc21
InChIInChI=1S/C16H15N.C4H4O4/c1-2-7-14-11(5-1)9-12-10-17-16(14)15-8-4-3-6-13(12)15;5-3(6)1-2-4(7)8/h1-8,12,16-17H,9-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIQMRSPGOBWXPQK-WLHGVMLRSA-N
XLogP2.73
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.73
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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Related Compounds

Dizocilpine Maleate
CID 6420042
Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-8-phenyl-, 2-butenedioate (1:1)
CID 6447392
Dizoclipine
CID 9819164
(-)-MK-801 hydrogen maleate
CID 11957625
(E)-but-2-enedioic acid;N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411139
(+)-10,11-dihydro-5-methyl-5H-dibenzo(a,d)cyclohepten-5,10-diyldiammonium maleate
CID 6435358
(+)-MK 801 Maleate
CID 6442441
1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid)
CID 45488276
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127030821
(6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid
CID 71461723
Dizocilpine maleate, (-)-
CID 16219612
1-benzyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine;(E)-but-2-enedioic acid
CID 44340879

Frequently Asked Questions

What is the IUPAC name of 16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid?
The IUPAC name of 16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid (CID 6445496) is 16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid.
What is the SMILES notation for 16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid?
The canonical SMILES for 16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc2c(c1)CC1CNC2c2ccccc21.
What is the InChIKey of 16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid?
The InChIKey is IQMRSPGOBWXPQK-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H15N.C4H4O4/c1-2-7-14-11(5-1)9-12-10-17-16(14)15-8-4-3-6-13(12)15;5-3(6)1-2-4(7)8/h1-8,12,16-17H,9-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid?
16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid has a molecular weight of 337.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene;(E)-but-2-enedioic acid is sourced from PubChem (CID 6445496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).