(Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene

C22H27N3O4 — CID 12837731

IUPAC(Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
SMILESCCCN1CCN2c3ccccc3Cn3cccc3C2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H23N3.C4H4O4/c1-2-9-19-11-12-21-16-7-4-3-6-15(16)13-20-10-5-8-17(20)18(21)14-19;5-3(6)1-2-4(7)8/h3-8,10,18H,2,9,11-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRPMOLPPSINOUID-BTJKTKAUSA-N
MW397.48 g/mol
LogP2.83
Rot. Bonds4

About (Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene

(Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene (PubChem CID 12837731) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
PubChem CID12837731
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
SMILESCCCN1CCN2c3ccccc3Cn3cccc3C2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H23N3.C4H4O4/c1-2-9-19-11-12-21-16-7-4-3-6-15(16)13-20-10-5-8-17(20)18(21)14-19;5-3(6)1-2-4(7)8/h3-8,10,18H,2,9,11-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRPMOLPPSINOUID-BTJKTKAUSA-N
XLogP2.83
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene with MolForge

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Related Compounds

17-prop-2-ynyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene
CID 12837762
(Z)-but-2-enedioic acid;2-(17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaen-5-yl)ethanol
CID 70575114
(2S)-2-phenyl-1,4-dipropylpiperazine
CID 124541393
[2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid
CID 23205906
6-[(7S)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]hexanoic acid;hydrochloride
CID 67780459
(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine
CID 6444800
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 91589505
(7R)-5-(2-chloroethyl)-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 57197565
(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43313102
1-[(2S)-2-(4-propylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 92710234

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene?
The IUPAC name of (Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene (CID 12837731) is (Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene.
What is the SMILES notation for (Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene?
The canonical SMILES for (Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene is CCCN1CCN2c3ccccc3Cn3cccc3C2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene?
The InChIKey is RPMOLPPSINOUID-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H23N3.C4H4O4/c1-2-9-19-11-12-21-16-7-4-3-6-15(16)13-20-10-5-8-17(20)18(21)14-19;5-3(6)1-2-4(7)8/h3-8,10,18H,2,9,11-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene?
(Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene has a molecular weight of 397.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;17-propyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene is sourced from PubChem (CID 12837731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).