3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C21H28N4O2 — CID 56903287

IUPAC3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCC(C)c1ccc(-n2cc(CN3CCCC4(C3)CN(C)C(=O)O4)cn2)cc1
InChIInChI=1S/C21H28N4O2/c1-16(2)18-5-7-19(8-6-18)25-13-17(11-22-25)12-24-10-4-9-21(15-24)14-23(3)20(26)27-21/h5-8,11,13,16H,4,9-10,12,14-15H2,1-3H3
InChIKeyPGNPKZNLFXXEGW-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.41
Rot. Bonds4

About 3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 56903287) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID56903287
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCC(C)c1ccc(-n2cc(CN3CCCC4(C3)CN(C)C(=O)O4)cn2)cc1
InChIInChI=1S/C21H28N4O2/c1-16(2)18-5-7-19(8-6-18)25-13-17(11-22-25)12-24-10-4-9-21(15-24)14-23(3)20(26)27-21/h5-8,11,13,16H,4,9-10,12,14-15H2,1-3H3
InChIKeyPGNPKZNLFXXEGW-UHFFFAOYSA-N
XLogP3.41
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 56903287) is 3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is CC(C)c1ccc(-n2cc(CN3CCCC4(C3)CN(C)C(=O)O4)cn2)cc1.
What is the InChIKey of 3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is PGNPKZNLFXXEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16(2)18-5-7-19(8-6-18)25-13-17(11-22-25)12-24-10-4-9-21(15-24)14-23(3)20(26)27-21/h5-8,11,13,16H,4,9-10,12,14-15H2,1-3H3.
What are the key properties of 3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 368.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-[[1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 56903287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).