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

C18H28N4O3 — CID 97471488

IUPAC4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(N2CC3(CCN(CC4CCOCC4)CC3)OCC2=O)cn1
InChIInChI=1S/C18H28N4O3/c1-20-12-16(10-19-20)22-14-18(25-13-17(22)23)4-6-21(7-5-18)11-15-2-8-24-9-3-15/h10,12,15H,2-9,11,13-14H2,1H3
InChIKeyPDQQVSFLFKMDNL-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.04
Rot. Bonds3

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

4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97471488) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97471488
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(N2CC3(CCN(CC4CCOCC4)CC3)OCC2=O)cn1
InChIInChI=1S/C18H28N4O3/c1-20-12-16(10-19-20)22-14-18(25-13-17(22)23)4-6-21(7-5-18)11-15-2-8-24-9-3-15/h10,12,15H,2-9,11,13-14H2,1H3
InChIKeyPDQQVSFLFKMDNL-UHFFFAOYSA-N
XLogP1.04
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97471488) is 4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cn1cc(N2CC3(CCN(CC4CCOCC4)CC3)OCC2=O)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PDQQVSFLFKMDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-20-12-16(10-19-20)22-14-18(25-13-17(22)23)4-6-21(7-5-18)11-15-2-8-24-9-3-15/h10,12,15H,2-9,11,13-14H2,1H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 348.45 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-9-(oxan-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97471488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).