1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one

C20H29N5O4 — CID 163306567

IUPAC1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](O)CO2
InChIInChI=1S/C20H29N5O4/c1-13-15(14(2)25-18(23-13)21-12-22-25)4-5-17(27)24-8-6-20(7-9-24)11-19(3,28)16(26)10-29-20/h12,16,26,28H,4-11H2,1-3H3/t16-,19-/m0/s1
InChIKeyDLBMFRFWBWAZNE-LPHOPBHVSA-N
MW403.48 g/mol
LogP0.57
Rot. Bonds3

About 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one

1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one (PubChem CID 163306567) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
PubChem CID163306567
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](O)CO2
InChIInChI=1S/C20H29N5O4/c1-13-15(14(2)25-18(23-13)21-12-22-25)4-5-17(27)24-8-6-20(7-9-24)11-19(3,28)16(26)10-29-20/h12,16,26,28H,4-11H2,1-3H3/t16-,19-/m0/s1
InChIKeyDLBMFRFWBWAZNE-LPHOPBHVSA-N
XLogP0.57
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
CID 171907167
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CID 169416827
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CID 46654351
(3R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]morpholine-3-carboxylic acid
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CID 56800806
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
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1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155494122
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propan-1-one
CID 46970165
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 134704375

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one (CID 163306567) is 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one is Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](O)CO2.
What is the InChIKey of 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The InChIKey is DLBMFRFWBWAZNE-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-13-15(14(2)25-18(23-13)21-12-22-25)4-5-17(27)24-8-6-20(7-9-24)11-19(3,28)16(26)10-29-20/h12,16,26,28H,4-11H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one has a molecular weight of 403.48 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 163306567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).