[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone

C19H28N4O — CID 98762961

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(c2ncccn2)C1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H28N4O/c24-18(23-13-4-7-15-6-1-2-9-17(15)23)16-8-3-12-22(14-16)19-20-10-5-11-21-19/h5,10-11,15-17H,1-4,6-9,12-14H2/t15-,16+,17+/m0/s1
InChIKeyVOLDSXKMYWHDBF-GVDBMIGSSA-N
MW328.46 g/mol
LogP2.87
Rot. Bonds2

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone (PubChem CID 98762961) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
PubChem CID98762961
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(c2ncccn2)C1)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H28N4O/c24-18(23-13-4-7-15-6-1-2-9-17(15)23)16-8-3-12-22(14-16)19-20-10-5-11-21-19/h5,10-11,15-17H,1-4,6-9,12-14H2/t15-,16+,17+/m0/s1
InChIKeyVOLDSXKMYWHDBF-GVDBMIGSSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 94616580
[(2S)-2-pyridin-3-ylpiperidin-1-yl]-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 125122675
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103
[1-(1-pyrimidin-2-ylpiperidine-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134035000
cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989
(3,5-dimethylpiperidin-1-yl)-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952772
[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 94040955
(3S)-N-cycloheptyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452540
[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 60596758
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55575940
(3R)-N-cyclopropyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 6557829
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 34989712

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone (CID 98762961) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone is O=C([C@@H]1CCCN(c2ncccn2)C1)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The InChIKey is VOLDSXKMYWHDBF-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H28N4O/c24-18(23-13-4-7-15-6-1-2-9-17(15)23)16-8-3-12-22(14-16)19-20-10-5-11-21-19/h5,10-11,15-17H,1-4,6-9,12-14H2/t15-,16+,17+/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone has a molecular weight of 328.46 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone is sourced from PubChem (CID 98762961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).