2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

C20H32N4O5 — CID 137336757

IUPAC2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCCOCC(=O)N[C@@]1(C)CC2(CCN(Cc3cc(=O)[nH]c(C)n3)CC2)OC[C@@H]1O
InChIInChI=1S/C20H32N4O5/c1-4-28-12-18(27)23-19(3)13-20(29-11-16(19)25)5-7-24(8-6-20)10-15-9-17(26)22-14(2)21-15/h9,16,25H,4-8,10-13H2,1-3H3,(H,23,27)(H,21,22,26)/t16-,19-/m0/s1
InChIKeyGBXPITKMWOBIGO-LPHOPBHVSA-N
MW408.50 g/mol
LogP0.11
Rot. Bonds6

About 2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 137336757) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound Name2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID137336757
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Name2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCCOCC(=O)N[C@@]1(C)CC2(CCN(Cc3cc(=O)[nH]c(C)n3)CC2)OC[C@@H]1O
InChIInChI=1S/C20H32N4O5/c1-4-28-12-18(27)23-19(3)13-20(29-11-16(19)25)5-7-24(8-6-20)10-15-9-17(26)22-14(2)21-15/h9,16,25H,4-8,10-13H2,1-3H3,(H,23,27)(H,21,22,26)/t16-,19-/m0/s1
InChIKeyGBXPITKMWOBIGO-LPHOPBHVSA-N
XLogP0.11
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of 2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (CID 137336757) is 2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for 2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for 2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is CCOCC(=O)N[C@@]1(C)CC2(CCN(Cc3cc(=O)[nH]c(C)n3)CC2)OC[C@@H]1O.
What is the InChIKey of 2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is GBXPITKMWOBIGO-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-4-28-12-18(27)23-19(3)13-20(29-11-16(19)25)5-7-24(8-6-20)10-15-9-17(26)22-14(2)21-15/h9,16,25H,4-8,10-13H2,1-3H3,(H,23,27)(H,21,22,26)/t16-,19-/m0/s1.
What are the key properties of 2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 408.50 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(3R,4S)-3-hydroxy-4-methyl-9-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 137336757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).