5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid

C30H33N5O3 — CID 129210485

IUPAC5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
SMILESC=C(/C=C\C=C/C)c1nc2ccc(C(=O)N3CCC(c4cnccn4)CC3)cc2nc1CCCCC(=O)O
InChIInChI=1S/C30H33N5O3/c1-3-4-5-8-21(2)29-25(9-6-7-10-28(36)37)33-26-19-23(11-12-24(26)34-29)30(38)35-17-13-22(14-18-35)27-20-31-15-16-32-27/h3-5,8,11-12,15-16,19-20,22H,2,6-7,9-10,13-14,17-18H2,1H3,(H,36,37)/b4-3-,8-5-
InChIKeyLAFNTHNKNVUYOC-UBNNFMAXSA-N
MW511.63 g/mol
LogP5.38
Rot. Bonds10

About 5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid

5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid (PubChem CID 129210485) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
PubChem CID129210485
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
SMILESC=C(/C=C\C=C/C)c1nc2ccc(C(=O)N3CCC(c4cnccn4)CC3)cc2nc1CCCCC(=O)O
InChIInChI=1S/C30H33N5O3/c1-3-4-5-8-21(2)29-25(9-6-7-10-28(36)37)33-26-19-23(11-12-24(26)34-29)30(38)35-17-13-22(14-18-35)27-20-31-15-16-32-27/h3-5,8,11-12,15-16,19-20,22H,2,6-7,9-10,13-14,17-18H2,1H3,(H,36,37)/b4-3-,8-5-
InChIKeyLAFNTHNKNVUYOC-UBNNFMAXSA-N
XLogP5.38
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid (CID 129210485) is 5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid is C=C(/C=C\C=C/C)c1nc2ccc(C(=O)N3CCC(c4cnccn4)CC3)cc2nc1CCCCC(=O)O.
What is the InChIKey of 5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid?
The InChIKey is LAFNTHNKNVUYOC-UBNNFMAXSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-3-4-5-8-21(2)29-25(9-6-7-10-28(36)37)33-26-19-23(11-12-24(26)34-29)30(38)35-17-13-22(14-18-35)27-20-31-15-16-32-27/h3-5,8,11-12,15-16,19-20,22H,2,6-7,9-10,13-14,17-18H2,1H3,(H,36,37)/b4-3-,8-5-.
What are the key properties of 5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid?
5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid has a molecular weight of 511.63 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 129210485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).