1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one

C16H22N4O2 — CID 97364516

IUPAC1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H22N4O2/c21-14-5-1-8-20(14)13-11-19(16-17-6-3-7-18-16)10-12-4-2-9-22-15(12)13/h3,6-7,12-13,15H,1-2,4-5,8-11H2/t12-,13+,15-/m0/s1
InChIKeyAICMRZDSWBYDKP-GUTXKFCHSA-N
MW302.38 g/mol
LogP1.08
Rot. Bonds2

About 1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one

1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one (PubChem CID 97364516) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
PubChem CID97364516
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H22N4O2/c21-14-5-1-8-20(14)13-11-19(16-17-6-3-7-18-16)10-12-4-2-9-22-15(12)13/h3,6-7,12-13,15H,1-2,4-5,8-11H2/t12-,13+,15-/m0/s1
InChIKeyAICMRZDSWBYDKP-GUTXKFCHSA-N
XLogP1.08
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one with MolForge

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Related Compounds

Sunepitron
CID 183092
Sunepitron Hydrochloride
CID 6918176
1-[(2-Pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]pyrrolidine-2,5-dione
CID 9799246
(4R,4aR,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367013
(4R,4aS,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367120
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367125
(4R,4aS,8aR)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367132
[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 97367156
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
CID 97379846
(4R,4aR,8aR)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97388699
(9-Pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone
CID 118739174
(4aR,7aS)-4-(cyclohexylmethyl)-6-pyrimidin-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775161

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one (CID 97364516) is 1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one is O=C1CCCN1[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of 1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
The InChIKey is AICMRZDSWBYDKP-GUTXKFCHSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-14-5-1-8-20(14)13-11-19(16-17-6-3-7-18-16)10-12-4-2-9-22-15(12)13/h3,6-7,12-13,15H,1-2,4-5,8-11H2/t12-,13+,15-/m0/s1.
What are the key properties of 1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one?
1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one has a molecular weight of 302.38 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one is sourced from PubChem (CID 97364516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).