6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid

C18H18Cl2N4O2 — CID 162750502

IUPAC6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCNc1cc(-c2cn[nH]c2)c2cc(Cl)cc(Cl)c2n1
InChIInChI=1S/C18H18Cl2N4O2/c19-12-6-14-13(11-9-22-23-10-11)8-16(24-18(14)15(20)7-12)21-5-3-1-2-4-17(25)26/h6-10H,1-5H2,(H,21,24)(H,22,23)(H,25,26)
InChIKeyYWFADTPDKKDSKF-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.99
Rot. Bonds8

About 6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid

6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid (PubChem CID 162750502) has the molecular formula C18H18Cl2N4O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is 6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid
PubChem CID162750502
Molecular FormulaC18H18Cl2N4O2
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Name6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid
SMILESO=C(O)CCCCCNc1cc(-c2cn[nH]c2)c2cc(Cl)cc(Cl)c2n1
InChIInChI=1S/C18H18Cl2N4O2/c19-12-6-14-13(11-9-22-23-10-11)8-16(24-18(14)15(20)7-12)21-5-3-1-2-4-17(25)26/h6-10H,1-5H2,(H,21,24)(H,22,23)(H,25,26)
InChIKeyYWFADTPDKKDSKF-UHFFFAOYSA-N
XLogP4.99
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid
CID 162750139
6-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]hexanoic acid
CID 162751052
7-[(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)amino]heptanoic acid
CID 162751495
3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid
CID 162751104
6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid
CID 66288196
6-(1H-pyrazol-4-ylcarbamoylamino)hexanoic acid
CID 61209750
6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958362
3-[5,6-dichloro-2-(1H-pyrazol-4-yl)benzimidazol-1-yl]propanoic acid
CID 82005765
7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid
CID 66318771
4-[(5-chloro-2-pyridinyl)amino]butanoic acid
CID 24698899
6-[(5-chloroquinolin-8-yl)amino]hexanoic acid
CID 116784056
7-[(3-chloro-2-pyridinyl)amino]heptanoic acid
CID 24694576

Frequently Asked Questions

What is the IUPAC name of 6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid?
The IUPAC name of 6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid (CID 162750502) is 6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid is O=C(O)CCCCCNc1cc(-c2cn[nH]c2)c2cc(Cl)cc(Cl)c2n1.
What is the InChIKey of 6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid?
The InChIKey is YWFADTPDKKDSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2/c19-12-6-14-13(11-9-22-23-10-11)8-16(24-18(14)15(20)7-12)21-5-3-1-2-4-17(25)26/h6-10H,1-5H2,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid?
6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid has a molecular weight of 393.27 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 162750502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).