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

C18H24N4O5 — CID 131685265

IUPAC4-(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
SMILESCn1cc(N2CC3(COCCN(C(=O)C4[C@H]5COC[C@@H]45)C3)OCC2=O)cn1
InChIInChI=1S/C18H24N4O5/c1-20-5-12(4-19-20)22-10-18(27-8-15(22)23)9-21(2-3-25-11-18)17(24)16-13-6-26-7-14(13)16/h4-5,13-14,16H,2-3,6-11H2,1H3/t13-,14+,16?,18?
InChIKeyKDYJQYYXFIKBPI-BDQJQXKSSA-N
MW376.41 g/mol
LogP-0.73
Rot. Bonds2

About 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

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 (PubChem CID 131685265) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID131685265
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name4-(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
SMILESCn1cc(N2CC3(COCCN(C(=O)C4[C@H]5COC[C@@H]45)C3)OCC2=O)cn1
InChIInChI=1S/C18H24N4O5/c1-20-5-12(4-19-20)22-10-18(27-8-15(22)23)9-21(2-3-25-11-18)17(24)16-13-6-26-7-14(13)16/h4-5,13-14,16H,2-3,6-11H2,1H3/t13-,14+,16?,18?
InChIKeyKDYJQYYXFIKBPI-BDQJQXKSSA-N
XLogP-0.73
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

8-(1-fluorocyclobutanecarbonyl)-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131685128
8-cyclopropylsulfonyl-4-(1-methylpyrazol-4-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 133139681
4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659682
8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 134077563
(6S)-4-(4-fluorophenyl)-N,N-dimethyl-3-oxo-1,11-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
CID 97374585
(6S)-4-(furan-3-yl)-N,N-dimethyl-3-oxo-1,11-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
CID 97374677
9-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471486
N-[2-[4-(1-methylpyrazol-4-yl)-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl]acetamide
CID 97471491
5-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 136565214
4-phenyl-8-(pyrrolidine-1-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118739369
8-[2-(dimethylamino)acetyl]-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 134077933
4-methyl-8-(3-methylcyclobutanecarbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131690779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(N2CC3(COCCN(C(=O)C4[C@H]5COC[C@@H]45)C3)OCC2=O)cn1.
What is the InChIKey of 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?
The InChIKey is KDYJQYYXFIKBPI-BDQJQXKSSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-20-5-12(4-19-20)22-10-18(27-8-15(22)23)9-21(2-3-25-11-18)17(24)16-13-6-26-7-14(13)16/h4-5,13-14,16H,2-3,6-11H2,1H3/t13-,14+,16?,18?.
What are the key properties of 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?
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 has a molecular weight of 376.41 g/mol, XLogP of -0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131685265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).