[(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

C19H26N4O3 — CID 100645502

IUPAC[(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1cc(C)n2nc(C)c(C(=O)N3C[C@@H](C)O[C@]4(CCCOC4)C3)c2n1
InChIInChI=1S/C19H26N4O3/c1-12-8-13(2)23-17(20-12)16(15(4)21-23)18(24)22-9-14(3)26-19(10-22)6-5-7-25-11-19/h8,14H,5-7,9-11H2,1-4H3/t14-,19-/m1/s1
InChIKeyRLQPAALWAPVKNK-AUUYWEPGSA-N
MW358.44 g/mol
LogP2.06
Rot. Bonds1

About [(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

[(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 100645502) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is [(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name[(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID100645502
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name[(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCc1cc(C)n2nc(C)c(C(=O)N3C[C@@H](C)O[C@]4(CCCOC4)C3)c2n1
InChIInChI=1S/C19H26N4O3/c1-12-8-13(2)23-17(20-12)16(15(4)21-23)18(24)22-9-14(3)26-19(10-22)6-5-7-25-11-19/h8,14H,5-7,9-11H2,1-4H3/t14-,19-/m1/s1
InChIKeyRLQPAALWAPVKNK-AUUYWEPGSA-N
XLogP2.06
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of [(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 100645502) is [(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for [(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for [(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is Cc1cc(C)n2nc(C)c(C(=O)N3C[C@@H](C)O[C@]4(CCCOC4)C3)c2n1.
What is the InChIKey of [(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is RLQPAALWAPVKNK-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-12-8-13(2)23-17(20-12)16(15(4)21-23)18(24)22-9-14(3)26-19(10-22)6-5-7-25-11-19/h8,14H,5-7,9-11H2,1-4H3/t14-,19-/m1/s1.
What are the key properties of [(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
[(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 358.44 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-2-methyl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 100645502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).