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

C23H23NO4 — CID 5282470

IUPAC(Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene
SMILESCN1CCC2=C(C1)c1ccccc1Cc1ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H19N.C4H4O4/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAVPIBVPBCWBXIU-BTJKTKAUSA-N
MW377.44 g/mol
LogP3.55
Rot. Bonds2

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

(Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene (PubChem CID 5282470) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene
PubChem CID5282470
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene
SMILESCN1CCC2=C(C1)c1ccccc1Cc1ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H19N.C4H4O4/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAVPIBVPBCWBXIU-BTJKTKAUSA-N
XLogP3.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene with MolForge

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Related Compounds

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4-Ppbp maleate
CID 11682970
1-(4,4-diphenylbut-3-enyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 6917798
AH-9700
CID 9842381
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
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127030821
6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-isopropyl-, maleate
CID 6444937
Pyrrolidine, 1-(6,7-dihydro-5H-benzocyclohepten-7-yl)-, (E)-2-butenedioate (2:1)
CID 6446570
1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid
CID 15945680

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene?
The IUPAC name of (Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene (CID 5282470) is (Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene?
The canonical SMILES for (Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene is CN1CCC2=C(C1)c1ccccc1Cc1ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene?
The InChIKey is AVPIBVPBCWBXIU-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H19N.C4H4O4/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene?
(Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene has a molecular weight of 377.44 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene is sourced from PubChem (CID 5282470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).