(2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid

C18H22N4O2 — CID 143631229

IUPAC(2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid
SMILESC=C/C(=C\C(=C)/C=C/C(=O)O)c1cncc(N2CCCNCC2)n1
InChIInChI=1S/C18H22N4O2/c1-3-15(11-14(2)5-6-18(23)24)16-12-20-13-17(21-16)22-9-4-7-19-8-10-22/h3,5-6,11-13,19H,1-2,4,7-10H2,(H,23,24)/b6-5+,15-11+
InChIKeyVDIJTTBXCRNOPG-GCXOIEGYSA-N
MW326.40 g/mol
LogP2.04
Rot. Bonds6

About (2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid

(2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid (PubChem CID 143631229) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid.

Molecular Properties

Compound Name(2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid
PubChem CID143631229
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid
SMILESC=C/C(=C\C(=C)/C=C/C(=O)O)c1cncc(N2CCCNCC2)n1
InChIInChI=1S/C18H22N4O2/c1-3-15(11-14(2)5-6-18(23)24)16-12-20-13-17(21-16)22-9-4-7-19-8-10-22/h3,5-6,11-13,19H,1-2,4,7-10H2,(H,23,24)/b6-5+,15-11+
InChIKeyVDIJTTBXCRNOPG-GCXOIEGYSA-N
XLogP2.04
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,5E)-6-[6-(4-benzyl-1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid
CID 143631272
(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane
CID 131725809
piperidin-1-yl-(6-piperidin-1-ylpyrazin-2-yl)methanone
CID 165345728
(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine
CID 160798960
1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid
CID 11589548
bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline
CID 6420043
(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
CID 6507948
6-pyrrolidin-1-ylpyrazine-2-carbothioamide
CID 1282528
(E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812230
(E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine
CID 158963891
N'-hydroxy-6-pyrrolidin-1-ylpyrazine-2-carboximidamide
CID 135804087
6-pyrrolidin-1-ylpyrazine-2-carbaldehyde
CID 87957649

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid?
The IUPAC name of (2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid (CID 143631229) is (2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid.
What is the SMILES notation for (2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid?
The canonical SMILES for (2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid is C=C/C(=C\C(=C)/C=C/C(=O)O)c1cncc(N2CCCNCC2)n1.
What is the InChIKey of (2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid?
The InChIKey is VDIJTTBXCRNOPG-GCXOIEGYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-15(11-14(2)5-6-18(23)24)16-12-20-13-17(21-16)22-9-4-7-19-8-10-22/h3,5-6,11-13,19H,1-2,4,7-10H2,(H,23,24)/b6-5+,15-11+.
What are the key properties of (2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid?
(2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid is sourced from PubChem (CID 143631229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).