[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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate

C48H60N10O7 — CID 158489757

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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1OC.COc1nn(Cc2ccc(N3CC4CC4C3)nc2C)cc1C(=O)O.Cc1nc(N2CC3CC3C2)ccc1CO
InChIInChI=1S/C19H24N4O3.C17H20N4O3.C12H16N2O/c1-4-26-19(24)16-11-23(21-18(16)25-3)10-13-5-6-17(20-12(13)2)22-8-14-7-15(14)9-22;1-10-11(8-21-9-14(17(22)23)16(19-21)24-2)3-4-15(18-10)20-6-12-5-13(12)7-20;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h5-6,11,14-15H,4,7-10H2,1-3H3;3-4,9,12-13H,5-8H2,1-2H3,(H,22,23);2-3,10-11,15H,4-7H2,1H3
InChIKeyHINZAWNHBDGZAJ-UHFFFAOYSA-N
MW889.07 g/mol
LogP5.41
Rot. Bonds13

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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate (PubChem CID 158489757) has the molecular formula C48H60N10O7 and a molecular weight of 889.07 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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate
PubChem CID158489757
Molecular FormulaC48H60N10O7
Molecular Weight889.07 g/mol
Exact Mass888.46
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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1OC.COc1nn(Cc2ccc(N3CC4CC4C3)nc2C)cc1C(=O)O.Cc1nc(N2CC3CC3C2)ccc1CO
InChIInChI=1S/C19H24N4O3.C17H20N4O3.C12H16N2O/c1-4-26-19(24)16-11-23(21-18(16)25-3)10-13-5-6-17(20-12(13)2)22-8-14-7-15(14)9-22;1-10-11(8-21-9-14(17(22)23)16(19-21)24-2)3-4-15(18-10)20-6-12-5-13(12)7-20;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h5-6,11,14-15H,4,7-10H2,1-3H3;3-4,9,12-13H,5-8H2,1-2H3,(H,22,23);2-3,10-11,15H,4-7H2,1H3
InChIKeyHINZAWNHBDGZAJ-UHFFFAOYSA-N
XLogP5.41
TPSA186.32 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.07
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate (CID 158489757) 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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1OC.COc1nn(Cc2ccc(N3CC4CC4C3)nc2C)cc1C(=O)O.Cc1nc(N2CC3CC3C2)ccc1CO.
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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate?
The InChIKey is HINZAWNHBDGZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.C17H20N4O3.C12H16N2O/c1-4-26-19(24)16-11-23(21-18(16)25-3)10-13-5-6-17(20-12(13)2)22-8-14-7-15(14)9-22;1-10-11(8-21-9-14(17(22)23)16(19-21)24-2)3-4-15(18-10)20-6-12-5-13(12)7-20;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h5-6,11,14-15H,4,7-10H2,1-3H3;3-4,9,12-13H,5-8H2,1-2H3,(H,22,23);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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate has a molecular weight of 889.07 g/mol, XLogP of 5.41, 13 rotatable bonds, 2 hydrogen bond donors, and 16 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-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate is sourced from PubChem (CID 158489757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).