3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C17H28N4O2 — CID 172657321

IUPAC3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCCCc1cc(CN(C)CC2CC3(CCNCC3)C(=O)O2)[nH]n1
InChIInChI=1S/C17H28N4O2/c1-3-4-13-9-14(20-19-13)11-21(2)12-15-10-17(16(22)23-15)5-7-18-8-6-17/h9,15,18H,3-8,10-12H2,1-2H3,(H,19,20)
InChIKeyAFWBDCGNANRVEP-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.48
Rot. Bonds6

About 3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172657321) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172657321
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCCCc1cc(CN(C)CC2CC3(CCNCC3)C(=O)O2)[nH]n1
InChIInChI=1S/C17H28N4O2/c1-3-4-13-9-14(20-19-13)11-21(2)12-15-10-17(16(22)23-15)5-7-18-8-6-17/h9,15,18H,3-8,10-12H2,1-2H3,(H,19,20)
InChIKeyAFWBDCGNANRVEP-UHFFFAOYSA-N
XLogP1.48
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172657321) is 3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is CCCc1cc(CN(C)CC2CC3(CCNCC3)C(=O)O2)[nH]n1.
What is the InChIKey of 3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is AFWBDCGNANRVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-3-4-13-9-14(20-19-13)11-21(2)12-15-10-17(16(22)23-15)5-7-18-8-6-17/h9,15,18H,3-8,10-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 320.44 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(3-propyl-1H-pyrazol-5-yl)methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172657321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).