4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride

C18H22Cl2N4O — CID 68811812

IUPAC4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride
SMILESCO[C@@H]1CCN(c2ccnc3ccc(-c4cn[nH]c4C)cc23)C1.Cl.Cl
InChIInChI=1S/C18H20N4O.2ClH/c1-12-16(10-20-21-12)13-3-4-17-15(9-13)18(5-7-19-17)22-8-6-14(11-22)23-2;;/h3-5,7,9-10,14H,6,8,11H2,1-2H3,(H,20,21);2*1H/t14-;;/m1../s1
InChIKeyLKICQGMCWWZQBD-FMOMHUKBSA-N
MW381.31 g/mol
LogP4.00
Rot. Bonds3

About 4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride

4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride (PubChem CID 68811812) has the molecular formula C18H22Cl2N4O and a molecular weight of 381.31 g/mol. Its IUPAC name is 4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride.

Molecular Properties

Compound Name4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride
PubChem CID68811812
Molecular FormulaC18H22Cl2N4O
Molecular Weight381.31 g/mol
Exact Mass380.12
IUPAC Name4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride
SMILESCO[C@@H]1CCN(c2ccnc3ccc(-c4cn[nH]c4C)cc23)C1.Cl.Cl
InChIInChI=1S/C18H20N4O.2ClH/c1-12-16(10-20-21-12)13-3-4-17-15(9-13)18(5-7-19-17)22-8-6-14(11-22)23-2;;/h3-5,7,9-10,14H,6,8,11H2,1-2H3,(H,20,21);2*1H/t14-;;/m1../s1
InChIKeyLKICQGMCWWZQBD-FMOMHUKBSA-N
XLogP4.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride?
The IUPAC name of 4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride (CID 68811812) is 4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride.
What is the SMILES notation for 4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride?
The canonical SMILES for 4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride is CO[C@@H]1CCN(c2ccnc3ccc(-c4cn[nH]c4C)cc23)C1.Cl.Cl.
What is the InChIKey of 4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride?
The InChIKey is LKICQGMCWWZQBD-FMOMHUKBSA-N. The full InChI is InChI=1S/C18H20N4O.2ClH/c1-12-16(10-20-21-12)13-3-4-17-15(9-13)18(5-7-19-17)22-8-6-14(11-22)23-2;;/h3-5,7,9-10,14H,6,8,11H2,1-2H3,(H,20,21);2*1H/t14-;;/m1../s1.
What are the key properties of 4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride?
4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride has a molecular weight of 381.31 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methoxypyrrolidin-1-yl]-6-(5-methyl-1H-pyrazol-4-yl)quinoline;dihydrochloride is sourced from PubChem (CID 68811812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).