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

C18H23N5O2 — CID 97471482

IUPAC4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(N2CC3(CCN(Cc4cccnc4)CC3)OCC2=O)cn1
InChIInChI=1S/C18H23N5O2/c1-21-12-16(10-20-21)23-14-18(25-13-17(23)24)4-7-22(8-5-18)11-15-3-2-6-19-9-15/h2-3,6,9-10,12H,4-5,7-8,11,13-14H2,1H3
InChIKeyVQRIENSVOYXTAN-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.21
Rot. Bonds3

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

4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97471482) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97471482
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(N2CC3(CCN(Cc4cccnc4)CC3)OCC2=O)cn1
InChIInChI=1S/C18H23N5O2/c1-21-12-16(10-20-21)23-14-18(25-13-17(23)24)4-7-22(8-5-18)11-15-3-2-6-19-9-15/h2-3,6,9-10,12H,4-5,7-8,11,13-14H2,1H3
InChIKeyVQRIENSVOYXTAN-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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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97471482) is 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cn1cc(N2CC3(CCN(Cc4cccnc4)CC3)OCC2=O)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VQRIENSVOYXTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-21-12-16(10-20-21)23-14-18(25-13-17(23)24)4-7-22(8-5-18)11-15-3-2-6-19-9-15/h2-3,6,9-10,12H,4-5,7-8,11,13-14H2,1H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-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 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97471482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).