(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

C22H27N3O5 — CID 70575114

IUPAC(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
SMILESCN1CCN2c3ccccc3Cn3c(CCO)ccc3C2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H23N3O.C4H4O4/c1-19-9-10-20-16-5-3-2-4-14(16)12-21-15(8-11-22)6-7-17(21)18(20)13-19;5-3(6)1-2-4(7)8/h2-7,18,22H,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyINSBMNQJMZAYKJ-BTJKTKAUSA-N
MW413.47 g/mol
LogP1.59
Rot. Bonds4

About (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

(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 (PubChem CID 70575114) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70575114
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(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
SMILESCN1CCN2c3ccccc3Cn3c(CCO)ccc3C2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H23N3O.C4H4O4/c1-19-9-10-20-16-5-3-2-4-14(16)12-21-15(8-11-22)6-7-17(21)18(20)13-19;5-3(6)1-2-4(7)8/h2-7,18,22H,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyINSBMNQJMZAYKJ-BTJKTKAUSA-N
XLogP1.59
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
but-2-enedioic acid;12-methoxy-17-methyl-8-oxa-1,17-diazatetracyclo[13.5.0.02,7.09,14]icosa-2,4,6,9(14),10,12-hexaene
CID 70595549
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
(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
(Z)-but-2-enedioic acid;1-[1-(4-methoxyphenyl)-3-phenylpropyl]-4-methylpiperazine
CID 20840186
[2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid
CID 23205906
(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine
CID 12521683
5-(4-methyl-2-phenylpiperazin-1-yl)pentan-1-ol
CID 62227844
but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
CID 70458281
3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one
CID 71931108
(Z)-but-2-enedioic acid;(2R,7S)-4-methyl-14-oxa-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 86736416

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN2c3ccccc3Cn3c(CCO)ccc3C2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (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?
The InChIKey is INSBMNQJMZAYKJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H23N3O.C4H4O4/c1-19-9-10-20-16-5-3-2-4-14(16)12-21-15(8-11-22)6-7-17(21)18(20)13-19;5-3(6)1-2-4(7)8/h2-7,18,22H,8-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (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?
(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 has a molecular weight of 413.47 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70575114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).