2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone

C18H28N4O3 — CID 97386010

IUPAC2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
SMILESCc1nc(C)n(C[C@@H]2CC[C@]3(COCCN(C(=O)CC4CC4)C3)O2)n1
InChIInChI=1S/C18H28N4O3/c1-13-19-14(2)22(20-13)10-16-5-6-18(25-16)11-21(7-8-24-12-18)17(23)9-15-3-4-15/h15-16H,3-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyHNXBAQUJVUJYGK-WMZOPIPTSA-N
MW348.45 g/mol
LogP1.47
Rot. Bonds4

About 2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone

2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone (PubChem CID 97386010) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
PubChem CID97386010
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone
SMILESCc1nc(C)n(C[C@@H]2CC[C@]3(COCCN(C(=O)CC4CC4)C3)O2)n1
InChIInChI=1S/C18H28N4O3/c1-13-19-14(2)22(20-13)10-16-5-6-18(25-16)11-21(7-8-24-12-18)17(23)9-15-3-4-15/h15-16H,3-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyHNXBAQUJVUJYGK-WMZOPIPTSA-N
XLogP1.47
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone with MolForge

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Related Compounds

(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-7-(furan-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97452295
2-[[(2R,5S)-7-(2-methoxyacetyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 97452360
2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 95291830
2-[[(5S)-7-[2-(2-oxo-1-pyridinyl)acetyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131683536
2-[[(2R,5R)-7-(2-methylpropanoyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 97452347
(2R,5R)-N,N-dimethyl-2-[(6-oxopyridazin-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 97452397
(6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452200
2-[(6-oxopyridazin-1-yl)methyl]-N-propan-2-yl-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 131655778
2-[[(5S)-7-(1-methyl-1,2,4-triazole-3-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131683176
2-[[(5S)-7-(1-methyl-6-oxopyridine-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131683477
2-[[7-(furan-2-carbonyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridazin-3-one
CID 131643720
(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134079522

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone (CID 97386010) is 2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone is Cc1nc(C)n(C[C@@H]2CC[C@]3(COCCN(C(=O)CC4CC4)C3)O2)n1.
What is the InChIKey of 2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
The InChIKey is HNXBAQUJVUJYGK-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13-19-14(2)22(20-13)10-16-5-6-18(25-16)11-21(7-8-24-12-18)17(23)9-15-3-4-15/h15-16H,3-12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of 2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone?
2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(2S,5S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone is sourced from PubChem (CID 97386010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).