(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone

C18H26N4O2 — CID 118739174

IUPAC(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCC2(CCN(c3ncccn3)CC2)CO1)N1CCCC1
InChIInChI=1S/C18H26N4O2/c23-16(21-10-1-2-11-21)15-4-5-18(14-24-15)6-12-22(13-7-18)17-19-8-3-9-20-17/h3,8-9,15H,1-2,4-7,10-14H2
InChIKeyTYTHZBPHQBKDPD-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.86
Rot. Bonds2

About (9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone

(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone (PubChem CID 118739174) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone
PubChem CID118739174
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCC2(CCN(c3ncccn3)CC2)CO1)N1CCCC1
InChIInChI=1S/C18H26N4O2/c23-16(21-10-1-2-11-21)15-4-5-18(14-24-15)6-12-22(13-7-18)17-19-8-3-9-20-17/h3,8-9,15H,1-2,4-7,10-14H2
InChIKeyTYTHZBPHQBKDPD-UHFFFAOYSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone (CID 118739174) is (9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone is O=C(C1CCC2(CCN(c3ncccn3)CC2)CO1)N1CCCC1.
What is the InChIKey of (9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is TYTHZBPHQBKDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c23-16(21-10-1-2-11-21)15-4-5-18(14-24-15)6-12-22(13-7-18)17-19-8-3-9-20-17/h3,8-9,15H,1-2,4-7,10-14H2.
What are the key properties of (9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone?
(9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 330.43 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-pyrimidin-2-yl-2-oxa-9-azaspiro[5.5]undecan-3-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 118739174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).