1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone

C23H26N4OS — CID 129166278

IUPAC1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCSC(C4CC4)C3)cc2n1
InChIInChI=1S/C23H26N4OS/c1-15(28)21-10-20(18-11-24-26(2)13-18)19-6-3-16(9-22(19)25-21)12-27-7-8-29-23(14-27)17-4-5-17/h3,6,9-11,13,17,23H,4-5,7-8,12,14H2,1-2H3
InChIKeyVHQKEYZIHGNZCO-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.17
Rot. Bonds5

About 1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone

1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone (PubChem CID 129166278) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
PubChem CID129166278
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCSC(C4CC4)C3)cc2n1
InChIInChI=1S/C23H26N4OS/c1-15(28)21-10-20(18-11-24-26(2)13-18)19-6-3-16(9-22(19)25-21)12-27-7-8-29-23(14-27)17-4-5-17/h3,6,9-11,13,17,23H,4-5,7-8,12,14H2,1-2H3
InChIKeyVHQKEYZIHGNZCO-UHFFFAOYSA-N
XLogP4.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
The IUPAC name of 1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone (CID 129166278) is 1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone is CC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCSC(C4CC4)C3)cc2n1.
What is the InChIKey of 1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
The InChIKey is VHQKEYZIHGNZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-15(28)21-10-20(18-11-24-26(2)13-18)19-6-3-16(9-22(19)25-21)12-27-7-8-29-23(14-27)17-4-5-17/h3,6,9-11,13,17,23H,4-5,7-8,12,14H2,1-2H3.
What are the key properties of 1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone has a molecular weight of 406.56 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(2-cyclopropylthiomorpholin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone is sourced from PubChem (CID 129166278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).