8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C17H22N4O4 — CID 134077563

IUPAC8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C(CC1CC1)N1CCOCC2(C1)CN(c1cncnc1)C(=O)CO2
InChIInChI=1S/C17H22N4O4/c22-15(5-13-1-2-13)20-3-4-24-11-17(9-20)10-21(16(23)8-25-17)14-6-18-12-19-7-14/h6-7,12-13H,1-5,8-11H2
InChIKeyMARSQAQURFCCSU-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.24
Rot. Bonds3

About 8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 134077563) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID134077563
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C(CC1CC1)N1CCOCC2(C1)CN(c1cncnc1)C(=O)CO2
InChIInChI=1S/C17H22N4O4/c22-15(5-13-1-2-13)20-3-4-24-11-17(9-20)10-21(16(23)8-25-17)14-6-18-12-19-7-14/h6-7,12-13H,1-5,8-11H2
InChIKeyMARSQAQURFCCSU-UHFFFAOYSA-N
XLogP0.24
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-hydroxyethyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131662857
8-[2-(dimethylamino)acetyl]-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 134077933
4-(1-methylpyrazol-4-yl)-8-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131685265
4-pyridin-3-yl-8-(1H-pyrrole-3-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131689627
8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155854448
8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131685128
8-(1H-imidazole-5-carbonyl)-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118743375
4-phenyl-8-(pyrrolidine-1-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118739369
8-(cyclopropylmethyl)-4-(furan-3-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131644336
9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97396626
(3aS,7aS)-2-(2-cyclopropylacetyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403165
(6S)-4-(4-fluorophenyl)-N,N-dimethyl-3-oxo-1,11-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
CID 97374585

Frequently Asked Questions

What is the IUPAC name of 8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of 8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 134077563) is 8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for 8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is O=C(CC1CC1)N1CCOCC2(C1)CN(c1cncnc1)C(=O)CO2.
What is the InChIKey of 8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is MARSQAQURFCCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-15(5-13-1-2-13)20-3-4-24-11-17(9-20)10-21(16(23)8-25-17)14-6-18-12-19-7-14/h6-7,12-13H,1-5,8-11H2.
What are the key properties of 8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 346.39 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 134077563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).