[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate

C70H87BrN14O8 — CID 159879905

IUPAC[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate
SMILESC=C(C)c1nn(Cc2ccc(N3CC4CC4C3)nc2C)cc1C(=O)OCC.CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1Br.Cc1nc(N2CC3CC3C2)ccc1CO.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(C)(C)O)n1
InChIInChI=1S/C21H26N4O2.C19H24N4O3.C18H21BrN4O2.C12H16N2O/c1-5-27-21(26)18-12-25(23-20(18)13(2)3)11-15-6-7-19(22-14(15)4)24-9-16-8-17(16)10-24;1-11-12(4-5-16(20-11)22-7-13-6-14(13)8-22)9-23-10-15(18(24)25)17(21-23)19(2,3)26;1-3-25-18(24)15-10-23(21-17(15)19)9-12-4-5-16(20-11(12)2)22-7-13-6-14(13)8-22;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h6-7,12,16-17H,2,5,8-11H2,1,3-4H3;4-5,10,13-14,26H,6-9H2,1-3H3,(H,24,25);4-5,10,13-14H,3,6-9H2,1-2H3;2-3,10-11,15H,4-7H2,1H3
InChIKeyNTJXIONNXDYBCI-UHFFFAOYSA-N
MW1332.46 g/mol
LogP9.69
Rot. Bonds18

About [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate (PubChem CID 159879905) has the molecular formula C70H87BrN14O8 and a molecular weight of 1332.46 g/mol. Its IUPAC name is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate
PubChem CID159879905
Molecular FormulaC70H87BrN14O8
Molecular Weight1332.46 g/mol
Exact Mass1330.60
IUPAC Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate
SMILESC=C(C)c1nn(Cc2ccc(N3CC4CC4C3)nc2C)cc1C(=O)OCC.CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1Br.Cc1nc(N2CC3CC3C2)ccc1CO.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(C)(C)O)n1
InChIInChI=1S/C21H26N4O2.C19H24N4O3.C18H21BrN4O2.C12H16N2O/c1-5-27-21(26)18-12-25(23-20(18)13(2)3)11-15-6-7-19(22-14(15)4)24-9-16-8-17(16)10-24;1-11-12(4-5-16(20-11)22-7-13-6-14(13)8-22)9-23-10-15(18(24)25)17(21-23)19(2,3)26;1-3-25-18(24)15-10-23(21-17(15)19)9-12-4-5-16(20-11(12)2)22-7-13-6-14(13)8-22;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h6-7,12,16-17H,2,5,8-11H2,1,3-4H3;4-5,10,13-14,26H,6-9H2,1-3H3,(H,24,25);4-5,10,13-14H,3,6-9H2,1-2H3;2-3,10-11,15H,4-7H2,1H3
InChIKeyNTJXIONNXDYBCI-UHFFFAOYSA-N
XLogP9.69
TPSA248.34 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001332.46
LogP ≤ 59.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate?
The IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate (CID 159879905) is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate is C=C(C)c1nn(Cc2ccc(N3CC4CC4C3)nc2C)cc1C(=O)OCC.CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1Br.Cc1nc(N2CC3CC3C2)ccc1CO.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(C)(C)O)n1.
What is the InChIKey of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate?
The InChIKey is NTJXIONNXDYBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.C19H24N4O3.C18H21BrN4O2.C12H16N2O/c1-5-27-21(26)18-12-25(23-20(18)13(2)3)11-15-6-7-19(22-14(15)4)24-9-16-8-17(16)10-24;1-11-12(4-5-16(20-11)22-7-13-6-14(13)8-22)9-23-10-15(18(24)25)17(21-23)19(2,3)26;1-3-25-18(24)15-10-23(21-17(15)19)9-12-4-5-16(20-11(12)2)22-7-13-6-14(13)8-22;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h6-7,12,16-17H,2,5,8-11H2,1,3-4H3;4-5,10,13-14,26H,6-9H2,1-3H3,(H,24,25);4-5,10,13-14H,3,6-9H2,1-2H3;2-3,10-11,15H,4-7H2,1H3.
What are the key properties of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate?
[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate has a molecular weight of 1332.46 g/mol, XLogP of 9.69, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(2-hydroxypropan-2-yl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-prop-1-en-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 159879905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).