(2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

C14H22N4O — CID 124811775

IUPAC(2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nc([C@@H]2C[C@H]3CCN(CC4CC4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C14H22N4O/c1-9-15-14(17-16-9)12-6-11-4-5-18(7-10-2-3-10)8-13(11)19-12/h10-13H,2-8H2,1H3,(H,15,16,17)/t11-,12+,13+/m1/s1
InChIKeyUOJTYZQFMWSCIG-AGIUHOORSA-N
MW262.36 g/mol
LogP1.68
Rot. Bonds3

About (2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

(2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 124811775) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

Compound Name(2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
PubChem CID124811775
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
SMILESCc1nc([C@@H]2C[C@H]3CCN(CC4CC4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C14H22N4O/c1-9-15-14(17-16-9)12-6-11-4-5-18(7-10-2-3-10)8-13(11)19-12/h10-13H,2-8H2,1H3,(H,15,16,17)/t11-,12+,13+/m1/s1
InChIKeyUOJTYZQFMWSCIG-AGIUHOORSA-N
XLogP1.68
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine with MolForge

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Related Compounds

(2S,3aR,7aR)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 133139624
(2S,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124806411
(2S,3aR,7aR)-6-(6-methoxypyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 125193619
1-[(2S,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 124810934
(2S,3aS,7aS)-6-(cyclopropylmethyl)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97385072
[(2S,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 97392726
[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 131690054
[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5-methoxypyrimidin-2-yl)methanone
CID 131689293
(2S,3aS,7aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-6-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 127022247
(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155847198
N-[(3S,4S)-1-(cyclohexylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 91921062
(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369771

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The IUPAC name of (2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 124811775) is (2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.
What is the SMILES notation for (2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The canonical SMILES for (2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is Cc1nc([C@@H]2C[C@H]3CCN(CC4CC4)C[C@@H]3O2)n[nH]1.
What is the InChIKey of (2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
The InChIKey is UOJTYZQFMWSCIG-AGIUHOORSA-N. The full InChI is InChI=1S/C14H22N4O/c1-9-15-14(17-16-9)12-6-11-4-5-18(7-10-2-3-10)8-13(11)19-12/h10-13H,2-8H2,1H3,(H,15,16,17)/t11-,12+,13+/m1/s1.
What are the key properties of (2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?
(2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine has a molecular weight of 262.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 124811775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).