(6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone

C18H23N5O3 — CID 97452200

IUPAC(6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
SMILESCc1ccc(C(=O)N2CCOC[C@]3(CC[C@@H](Cn4cncn4)O3)C2)cn1
InChIInChI=1S/C18H23N5O3/c1-14-2-3-15(8-20-14)17(24)22-6-7-25-11-18(10-22)5-4-16(26-18)9-23-13-19-12-21-23/h2-3,8,12-13,16H,4-7,9-11H2,1H3/t16-,18-/m0/s1
InChIKeyCUPNNIFVPPNIFD-WMZOPIPTSA-N
MW357.41 g/mol
LogP1.07
Rot. Bonds3

About (6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone

(6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone (PubChem CID 97452200) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
PubChem CID97452200
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
SMILESCc1ccc(C(=O)N2CCOC[C@]3(CC[C@@H](Cn4cncn4)O3)C2)cn1
InChIInChI=1S/C18H23N5O3/c1-14-2-3-15(8-20-14)17(24)22-6-7-25-11-18(10-22)5-4-16(26-18)9-23-13-19-12-21-23/h2-3,8,12-13,16H,4-7,9-11H2,1H3/t16-,18-/m0/s1
InChIKeyCUPNNIFVPPNIFD-WMZOPIPTSA-N
XLogP1.07
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone with MolForge

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Related Compounds

[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 97385823
[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridin-3-ylmethanone
CID 131655910
furan-3-yl-[(2S,5S)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452069
(2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97385934
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridazin-4-ylmethanone
CID 97451964
7-benzyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155826406
(2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97452248
[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 134072768
(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134079522
7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 134078407
(2,5-dimethylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134078403
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

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The IUPAC name of (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) is (6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone.
What is the SMILES notation for (6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The canonical SMILES for (6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone is Cc1ccc(C(=O)N2CCOC[C@]3(CC[C@@H](Cn4cncn4)O3)C2)cn1.
What is the InChIKey of (6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
The InChIKey is CUPNNIFVPPNIFD-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-14-2-3-15(8-20-14)17(24)22-6-7-25-11-18(10-22)5-4-16(26-18)9-23-13-19-12-21-23/h2-3,8,12-13,16H,4-7,9-11H2,1H3/t16-,18-/m0/s1.
What are the key properties of (6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone?
(6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone has a molecular weight of 357.41 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone is sourced from PubChem (CID 97452200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).