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

C25H28N4O2 — CID 143631272

IUPAC(2E,5E)-6-[6-(4-benzyl-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(N2CCCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C25H28N4O2/c1-3-22(16-20(2)10-11-25(30)31)23-17-26-18-24(27-23)29-13-7-12-28(14-15-29)19-21-8-5-4-6-9-21/h3-6,8-11,16-18H,1-2,7,12-15,19H2,(H,30,31)/b11-10+,22-16+
InChIKeyDCKUPSHQSKPPNJ-YYMYKZPXSA-N
MW416.53 g/mol
LogP3.96
Rot. Bonds8

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

(2E,5E)-6-[6-(4-benzyl-1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid (PubChem CID 143631272) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (2E,5E)-6-[6-(4-benzyl-1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid.

Molecular Properties

Compound Name(2E,5E)-6-[6-(4-benzyl-1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid
PubChem CID143631272
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(2E,5E)-6-[6-(4-benzyl-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(N2CCCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C25H28N4O2/c1-3-22(16-20(2)10-11-25(30)31)23-17-26-18-24(27-23)29-13-7-12-28(14-15-29)19-21-8-5-4-6-9-21/h3-6,8-11,16-18H,1-2,7,12-15,19H2,(H,30,31)/b11-10+,22-16+
InChIKeyDCKUPSHQSKPPNJ-YYMYKZPXSA-N
XLogP3.96
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

(2E,5E)-6-[6-(1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid
CID 143631229
6-(4-benzylpiperazin-1-yl)pyrazin-2-amine
CID 78988890
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 133358244
2-(4-benzylpiperazin-1-yl)-6-(chloromethyl)pyrazine
CID 66466862
6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077858
1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
CID 20840171
6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 56702748
6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 133358229
6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 56723039
2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 114335407
1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane
CID 130624204
azepan-1-yl-[5-(4-benzylpiperazin-1-yl)pyrazin-2-yl]methanone
CID 109285483

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-6-[6-(4-benzyl-1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid?
The IUPAC name of (2E,5E)-6-[6-(4-benzyl-1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid (CID 143631272) is (2E,5E)-6-[6-(4-benzyl-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-(4-benzyl-1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid?
The canonical SMILES for (2E,5E)-6-[6-(4-benzyl-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(N2CCCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of (2E,5E)-6-[6-(4-benzyl-1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid?
The InChIKey is DCKUPSHQSKPPNJ-YYMYKZPXSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-3-22(16-20(2)10-11-25(30)31)23-17-26-18-24(27-23)29-13-7-12-28(14-15-29)19-21-8-5-4-6-9-21/h3-6,8-11,16-18H,1-2,7,12-15,19H2,(H,30,31)/b11-10+,22-16+.
What are the key properties of (2E,5E)-6-[6-(4-benzyl-1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid?
(2E,5E)-6-[6-(4-benzyl-1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid has a molecular weight of 416.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-6-[6-(4-benzyl-1,4-diazepan-1-yl)pyrazin-2-yl]-4-methylideneocta-2,5,7-trienoic acid is sourced from PubChem (CID 143631272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).