[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone

C17H24N4O2 — CID 94643349

IUPAC[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(c2ncccn2)C1)N1CCO[C@H]2CCC[C@@H]21
InChIInChI=1S/C17H24N4O2/c22-16(21-10-11-23-15-6-1-5-14(15)21)13-4-2-9-20(12-13)17-18-7-3-8-19-17/h3,7-8,13-15H,1-2,4-6,9-12H2/t13-,14+,15+/m1/s1
InChIKeyGQHVQYXQTHNJCV-ILXRZTDVSA-N
MW316.40 g/mol
LogP1.47
Rot. Bonds2

About [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone

[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone (PubChem CID 94643349) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
PubChem CID94643349
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(c2ncccn2)C1)N1CCO[C@H]2CCC[C@@H]21
InChIInChI=1S/C17H24N4O2/c22-16(21-10-11-23-15-6-1-5-14(15)21)13-4-2-9-20(12-13)17-18-7-3-8-19-17/h3,7-8,13-15H,1-2,4-6,9-12H2/t13-,14+,15+/m1/s1
InChIKeyGQHVQYXQTHNJCV-ILXRZTDVSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

3-(Morpholin-4-ylcarbonyl)-1'-pyrimidin-2-yl-1,4'-bipiperidine
CID 56862502
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 648367
(1-Methylpiperidin-3-yl)(4-(pyrimidin-2-yloxy)piperidin-1-yl)methanone
CID 71799141
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364994
2-Cyclopropyl-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 97450997
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 98810469
9-(2-Amino-4-pyrimidinyl)-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72847167
(5S)-1-(2-methoxyethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 97154716
[(3aS,4R,7aS)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone
CID 97365051
[(3aR,4S,7aR)-6-(5-fluoropyrimidin-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone
CID 124788136
(1-Fluorocyclobutyl)-(8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone
CID 131685281
(1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131685304

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The IUPAC name of [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone (CID 94643349) is [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone.
What is the SMILES notation for [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The canonical SMILES for [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone is O=C([C@@H]1CCCN(c2ncccn2)C1)N1CCO[C@H]2CCC[C@@H]21.
What is the InChIKey of [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The InChIKey is GQHVQYXQTHNJCV-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H24N4O2/c22-16(21-10-11-23-15-6-1-5-14(15)21)13-4-2-9-20(12-13)17-18-7-3-8-19-17/h3,7-8,13-15H,1-2,4-6,9-12H2/t13-,14+,15+/m1/s1.
What are the key properties of [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone has a molecular weight of 316.40 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone is sourced from PubChem (CID 94643349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).