[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone

C16H21N5O4 — CID 164695864

IUPAC[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
SMILESCc1ccn2c(C(=O)N3CCC4(CC3)OCC[C@H](O)[C@@H]4O)nnc2n1
InChIInChI=1S/C16H21N5O4/c1-10-2-6-21-13(18-19-15(21)17-10)14(24)20-7-4-16(5-8-20)12(23)11(22)3-9-25-16/h2,6,11-12,22-23H,3-5,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyKFJLRVHNEBWBEH-RYUDHWBXSA-N
MW347.38 g/mol
LogP-0.45
Rot. Bonds1

About [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone

[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone (PubChem CID 164695864) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
PubChem CID164695864
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
SMILESCc1ccn2c(C(=O)N3CCC4(CC3)OCC[C@H](O)[C@@H]4O)nnc2n1
InChIInChI=1S/C16H21N5O4/c1-10-2-6-21-13(18-19-15(21)17-10)14(24)20-7-4-16(5-8-20)12(23)11(22)3-9-25-16/h2,6,11-12,22-23H,3-5,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyKFJLRVHNEBWBEH-RYUDHWBXSA-N
XLogP-0.45
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone?
The IUPAC name of [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone (CID 164695864) is [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone?
The canonical SMILES for [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone is Cc1ccn2c(C(=O)N3CCC4(CC3)OCC[C@H](O)[C@@H]4O)nnc2n1.
What is the InChIKey of [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone?
The InChIKey is KFJLRVHNEBWBEH-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-10-2-6-21-13(18-19-15(21)17-10)14(24)20-7-4-16(5-8-20)12(23)11(22)3-9-25-16/h2,6,11-12,22-23H,3-5,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone?
[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone has a molecular weight of 347.38 g/mol, XLogP of -0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 164695864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).