N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide

C18H29N5O4 — CID 137337255

IUPACN-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(N)ncn3)CC2)[C@H]1O
InChIInChI=1S/C18H29N5O4/c1-3-26-11-15(24)22-17(2)6-9-27-18(16(17)25)4-7-23(8-5-18)14-10-13(19)20-12-21-14/h10,12,16,25H,3-9,11H2,1-2H3,(H,22,24)(H2,19,20,21)/t16-,17+/m0/s1
InChIKeyUQWHYAJIFZUJAS-DLBZAZTESA-N
MW379.46 g/mol
LogP0.09
Rot. Bonds5

About N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide

N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide (PubChem CID 137337255) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide
PubChem CID137337255
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC NameN-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(N)ncn3)CC2)[C@H]1O
InChIInChI=1S/C18H29N5O4/c1-3-26-11-15(24)22-17(2)6-9-27-18(16(17)25)4-7-23(8-5-18)14-10-13(19)20-12-21-14/h10,12,16,25H,3-9,11H2,1-2H3,(H,22,24)(H2,19,20,21)/t16-,17+/m0/s1
InChIKeyUQWHYAJIFZUJAS-DLBZAZTESA-N
XLogP0.09
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide?
The IUPAC name of N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide (CID 137337255) is N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide.
What is the SMILES notation for N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide?
The canonical SMILES for N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide is CCOCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(N)ncn3)CC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide?
The InChIKey is UQWHYAJIFZUJAS-DLBZAZTESA-N. The full InChI is InChI=1S/C18H29N5O4/c1-3-26-11-15(24)22-17(2)6-9-27-18(16(17)25)4-7-23(8-5-18)14-10-13(19)20-12-21-14/h10,12,16,25H,3-9,11H2,1-2H3,(H,22,24)(H2,19,20,21)/t16-,17+/m0/s1.
What are the key properties of N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide?
N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide has a molecular weight of 379.46 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-ethoxyacetamide is sourced from PubChem (CID 137337255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).