7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid

C21H24Cl2N4O3 — CID 162751331

IUPAC7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid
SMILESCOCCC(=O)O.Clc1ccc2c(-c3cn[nH]c3)cc(N3CCCCC3)nc2c1Cl
InChIInChI=1S/C17H16Cl2N4.C4H8O3/c18-14-5-4-12-13(11-9-20-21-10-11)8-15(22-17(12)16(14)19)23-6-2-1-3-7-23;1-7-3-2-4(5)6/h4-5,8-10H,1-3,6-7H2,(H,20,21);2-3H2,1H3,(H,5,6)
InChIKeyDVHBOCOPWSJAJJ-UHFFFAOYSA-N
MW451.35 g/mol
LogP5.03
Rot. Bonds5

About 7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid

7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid (PubChem CID 162751331) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid.

Molecular Properties

Compound Name7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid
PubChem CID162751331
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Name7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid
SMILESCOCCC(=O)O.Clc1ccc2c(-c3cn[nH]c3)cc(N3CCCCC3)nc2c1Cl
InChIInChI=1S/C17H16Cl2N4.C4H8O3/c18-14-5-4-12-13(11-9-20-21-10-11)8-15(22-17(12)16(14)19)23-6-2-1-3-7-23;1-7-3-2-4(5)6/h4-5,8-10H,1-3,6-7H2,(H,20,21);2-3H2,1H3,(H,5,6)
InChIKeyDVHBOCOPWSJAJJ-UHFFFAOYSA-N
XLogP5.03
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid?
The IUPAC name of 7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid (CID 162751331) is 7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid.
What is the SMILES notation for 7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid?
The canonical SMILES for 7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid is COCCC(=O)O.Clc1ccc2c(-c3cn[nH]c3)cc(N3CCCCC3)nc2c1Cl.
What is the InChIKey of 7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid?
The InChIKey is DVHBOCOPWSJAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4.C4H8O3/c18-14-5-4-12-13(11-9-20-21-10-11)8-15(22-17(12)16(14)19)23-6-2-1-3-7-23;1-7-3-2-4(5)6/h4-5,8-10H,1-3,6-7H2,(H,20,21);2-3H2,1H3,(H,5,6).
What are the key properties of 7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid?
7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid has a molecular weight of 451.35 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid is sourced from PubChem (CID 162751331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).