[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone

C18H28N4O3 — CID 97472405

IUPAC[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCOCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cnc(C)cn3)C2)C1
InChIInChI=1S/C18H28N4O3/c1-14-10-21(4-6-24-3)11-18(14)12-22(5-7-25-13-18)17(23)16-9-19-15(2)8-20-16/h8-9,14H,4-7,10-13H2,1-3H3/t14-,18+/m1/s1
InChIKeyIFLBVXFEDXQJAX-KDOFPFPSSA-N
MW348.45 g/mol
LogP0.84
Rot. Bonds4

About [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone

[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 97472405) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID97472405
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCOCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cnc(C)cn3)C2)C1
InChIInChI=1S/C18H28N4O3/c1-14-10-21(4-6-24-3)11-18(14)12-22(5-7-25-13-18)17(23)16-9-19-15(2)8-20-16/h8-9,14H,4-7,10-13H2,1-3H3/t14-,18+/m1/s1
InChIKeyIFLBVXFEDXQJAX-KDOFPFPSSA-N
XLogP0.84
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone (CID 97472405) is [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone is COCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3cnc(C)cn3)C2)C1.
What is the InChIKey of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is IFLBVXFEDXQJAX-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-14-10-21(4-6-24-3)11-18(14)12-22(5-7-25-13-18)17(23)16-9-19-15(2)8-20-16/h8-9,14H,4-7,10-13H2,1-3H3/t14-,18+/m1/s1.
What are the key properties of [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone?
[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 348.45 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 97472405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).