(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

C18H26N4O3 — CID 97452295

IUPAC(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
SMILESCc1nc(C)n(C[C@@H]2CC[C@]3(COCCN(Cc4ccco4)C3)O2)n1
InChIInChI=1S/C18H26N4O3/c1-14-19-15(2)22(20-14)11-17-5-6-18(25-17)12-21(7-9-23-13-18)10-16-4-3-8-24-16/h3-4,8,17H,5-7,9-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyIUDPEGIDSJSLEE-ROUUACIJSA-N
MW346.43 g/mol
LogP1.94
Rot. Bonds4

About (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

(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 (PubChem CID 97452295) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97452295
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(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
SMILESCc1nc(C)n(C[C@@H]2CC[C@]3(COCCN(Cc4ccco4)C3)O2)n1
InChIInChI=1S/C18H26N4O3/c1-14-19-15(2)22(20-14)11-17-5-6-18(25-17)12-21(7-9-23-13-18)10-16-4-3-8-24-16/h3-4,8,17H,5-7,9-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyIUDPEGIDSJSLEE-ROUUACIJSA-N
XLogP1.94
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

1-[7-(furan-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N,N-dimethylmethanamine
CID 131660008
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
N,N-dimethyl-1-[(2R,5R)-7-[(5-methylfuran-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methanamine
CID 97375448
(2R,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124798453
N-(furan-2-ylmethyl)-N-methyl-1-[(2S,5S)-7-pyrimidin-2-yl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methanamine
CID 98823067
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510
(2R,5R)-7-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375481
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
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131654935
(2S,5S)-7-[(4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124784205
(2S,5S)-2-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124910899
7-[(4-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131648191

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(C)n(C[C@@H]2CC[C@]3(COCCN(Cc4ccco4)C3)O2)n1.
What is the InChIKey of (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?
The InChIKey is IUDPEGIDSJSLEE-ROUUACIJSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-14-19-15(2)22(20-14)11-17-5-6-18(25-17)12-21(7-9-23-13-18)10-16-4-3-8-24-16/h3-4,8,17H,5-7,9-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97452295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).