1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid

C23H28N4O3 — CID 168975185

IUPAC1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid
SMILESCOCCCC1=NC(N2CCC(C(=O)O)CC2)=C(c2ccnc3ccccc23)NC1
InChIInChI=1S/C23H28N4O3/c1-30-14-4-5-17-15-25-21(19-8-11-24-20-7-3-2-6-18(19)20)22(26-17)27-12-9-16(10-13-27)23(28)29/h2-3,6-8,11,16,25H,4-5,9-10,12-15H2,1H3,(H,28,29)
InChIKeyXJFXSURMLZPCMH-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.13
Rot. Bonds7

About 1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid

1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid (PubChem CID 168975185) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid
PubChem CID168975185
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid
SMILESCOCCCC1=NC(N2CCC(C(=O)O)CC2)=C(c2ccnc3ccccc23)NC1
InChIInChI=1S/C23H28N4O3/c1-30-14-4-5-17-15-25-21(19-8-11-24-20-7-3-2-6-18(19)20)22(26-17)27-12-9-16(10-13-27)23(28)29/h2-3,6-8,11,16,25H,4-5,9-10,12-15H2,1H3,(H,28,29)
InChIKeyXJFXSURMLZPCMH-UHFFFAOYSA-N
XLogP3.13
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid (CID 168975185) is 1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid is COCCCC1=NC(N2CCC(C(=O)O)CC2)=C(c2ccnc3ccccc23)NC1.
What is the InChIKey of 1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid?
The InChIKey is XJFXSURMLZPCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-30-14-4-5-17-15-25-21(19-8-11-24-20-7-3-2-6-18(19)20)22(26-17)27-12-9-16(10-13-27)23(28)29/h2-3,6-8,11,16,25H,4-5,9-10,12-15H2,1H3,(H,28,29).
What are the key properties of 1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid?
1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropyl)-6-quinolin-4-yl-1,2-dihydropyrazin-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168975185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).