3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C21H27N3O4 — CID 154566229

IUPAC3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)c3cnc4ccccn4c3=O)CC2)O1
InChIInChI=1S/C21H27N3O4/c1-14(2)17-11-15(25)12-21(28-17)6-9-23(10-7-21)19(26)16-13-22-18-5-3-4-8-24(18)20(16)27/h3-5,8,13-15,17,25H,6-7,9-12H2,1-2H3/t15-,17-/m1/s1
InChIKeyNEYSRUNDPLXOAQ-NVXWUHKLSA-N
MW385.46 g/mol
LogP1.87
Rot. Bonds2

About 3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 154566229) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID154566229
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)c3cnc4ccccn4c3=O)CC2)O1
InChIInChI=1S/C21H27N3O4/c1-14(2)17-11-15(25)12-21(28-17)6-9-23(10-7-21)19(26)16-13-22-18-5-3-4-8-24(18)20(16)27/h3-5,8,13-15,17,25H,6-7,9-12H2,1-2H3/t15-,17-/m1/s1
InChIKeyNEYSRUNDPLXOAQ-NVXWUHKLSA-N
XLogP1.87
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

Mbl-IN-3
CID 72922413
9-hydroxy-3-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
CID 74243671
9-hydroxy-3-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 97206401
9-hydroxy-3-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 97206402
9-hydroxy-3-[(5R)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 97932782
9-hydroxy-3-[(5S)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 97932783
3-[3-(1-Hydroxyethyl)piperidine-1-carbonyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 109963739
5-{[rel-(2R,4R)-4-hydroxy-2-isopropyl-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 154564767
7-chloro-2-{[rel-(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 154568690
3-{[rel-(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propyl-1-piperidinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 155495267
3-[(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
CID 163308004
3-{[rel-(1R,5S)-1-hydroxy-7-azaspiro[4.5]dec-7-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 164690382

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 154566229) is 3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CC(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)c3cnc4ccccn4c3=O)CC2)O1.
What is the InChIKey of 3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NEYSRUNDPLXOAQ-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(2)17-11-15(25)12-21(28-17)6-9-23(10-7-21)19(26)16-13-22-18-5-3-4-8-24(18)20(16)27/h3-5,8,13-15,17,25H,6-7,9-12H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of 3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 385.46 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 154566229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).