9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C18H23N5O2 — CID 97392241

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(CN2CCC3(CC2)CN(c2cccnc2)C(=O)CO3)cn1
InChIInChI=1S/C18H23N5O2/c1-21-11-15(9-20-21)12-22-7-4-18(5-8-22)14-23(17(24)13-25-18)16-3-2-6-19-10-16/h2-3,6,9-11H,4-5,7-8,12-14H2,1H3
InChIKeyNMDSNEHFZWDESJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.21
Rot. Bonds3

About 9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97392241) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97392241
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(CN2CCC3(CC2)CN(c2cccnc2)C(=O)CO3)cn1
InChIInChI=1S/C18H23N5O2/c1-21-11-15(9-20-21)12-22-7-4-18(5-8-22)14-23(17(24)13-25-18)16-3-2-6-19-10-16/h2-3,6,9-11H,4-5,7-8,12-14H2,1H3
InChIKeyNMDSNEHFZWDESJ-UHFFFAOYSA-N
XLogP1.21
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Cholesterol 24-hydroxylase-IN-1
CID 118450616
N,N-dimethyl-1-(4-pyrazol-1-yl-3-pyridinyl)piperidine-4-carboxamide
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2-Methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562502
US9963443, Reference Example 3
CID 118450643
US9963443, Reference Example 14
CID 118450653
2-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]-N-pyridin-3-ylacetamide
CID 53555352
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-4-(2-pyridin-4-ylethyl)morpholine
CID 53556847
2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]-N-pyridin-3-ylacetamide
CID 53557686
2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 53562907
2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-N-pyridin-3-ylacetamide
CID 53565625
2-[(4-Methylpyrazol-1-yl)methyl]-4-(2-pyridin-4-ylethyl)morpholine
CID 53568805
2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-N-pyridin-4-ylacetamide
CID 53579403

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97392241) is 9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cn1cc(CN2CCC3(CC2)CN(c2cccnc2)C(=O)CO3)cn1.
What is the InChIKey of 9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is NMDSNEHFZWDESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-21-11-15(9-20-21)12-22-7-4-18(5-8-22)14-23(17(24)13-25-18)16-3-2-6-19-10-16/h2-3,6,9-11H,4-5,7-8,12-14H2,1H3.
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 341.41 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97392241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).