1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone

C23H26N4O — CID 129166352

IUPAC1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCCC4(CC4)C3)cc2n1
InChIInChI=1S/C23H26N4O/c1-16(28)21-11-20(18-12-24-26(2)14-18)19-5-4-17(10-22(19)25-21)13-27-9-3-6-23(15-27)7-8-23/h4-5,10-12,14H,3,6-9,13,15H2,1-2H3
InChIKeyURISEERRPOEWRI-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.21
Rot. Bonds4

About 1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone

1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone (PubChem CID 129166352) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
PubChem CID129166352
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCCC4(CC4)C3)cc2n1
InChIInChI=1S/C23H26N4O/c1-16(28)21-11-20(18-12-24-26(2)14-18)19-5-4-17(10-22(19)25-21)13-27-9-3-6-23(15-27)7-8-23/h4-5,10-12,14H,3,6-9,13,15H2,1-2H3
InChIKeyURISEERRPOEWRI-UHFFFAOYSA-N
XLogP4.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
The IUPAC name of 1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone (CID 129166352) is 1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone is CC(=O)c1cc(-c2cnn(C)c2)c2ccc(CN3CCCC4(CC4)C3)cc2n1.
What is the InChIKey of 1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
The InChIKey is URISEERRPOEWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-16(28)21-11-20(18-12-24-26(2)14-18)19-5-4-17(10-22(19)25-21)13-27-9-3-6-23(15-27)7-8-23/h4-5,10-12,14H,3,6-9,13,15H2,1-2H3.
What are the key properties of 1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone?
1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone has a molecular weight of 374.49 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(5-azaspiro[2.5]octan-5-ylmethyl)-4-(1-methylpyrazol-4-yl)quinolin-2-yl]ethanone is sourced from PubChem (CID 129166352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).