1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one

C17H26N4O2 — CID 124815831

IUPAC1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
SMILESCn1cc(CN2CC[C@]3(C[C@@H](N4CCCC4=O)CCO3)C2)cn1
InChIInChI=1S/C17H26N4O2/c1-19-11-14(10-18-19)12-20-7-5-17(13-20)9-15(4-8-23-17)21-6-2-3-16(21)22/h10-11,15H,2-9,12-13H2,1H3/t15-,17-/m0/s1
InChIKeyGTEZNGDMHNFYMJ-RDJZCZTQSA-N
MW318.42 g/mol
LogP1.17
Rot. Bonds3

About 1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one

1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one (PubChem CID 124815831) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
PubChem CID124815831
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
SMILESCn1cc(CN2CC[C@]3(C[C@@H](N4CCCC4=O)CCO3)C2)cn1
InChIInChI=1S/C17H26N4O2/c1-19-11-14(10-18-19)12-20-7-5-17(13-20)9-15(4-8-23-17)21-6-2-3-16(21)22/h10-11,15H,2-9,12-13H2,1H3/t15-,17-/m0/s1
InChIKeyGTEZNGDMHNFYMJ-RDJZCZTQSA-N
XLogP1.17
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one (CID 124815831) is 1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one is Cn1cc(CN2CC[C@]3(C[C@@H](N4CCCC4=O)CCO3)C2)cn1.
What is the InChIKey of 1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
The InChIKey is GTEZNGDMHNFYMJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-19-11-14(10-18-19)12-20-7-5-17(13-20)9-15(4-8-23-17)21-6-2-3-16(21)22/h10-11,15H,2-9,12-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of 1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one?
1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one has a molecular weight of 318.42 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one is sourced from PubChem (CID 124815831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).