[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate

C41H52N12O3 — CID 158562064

IUPAC[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nn1.Cc1nc(N2CC3CC3C2)ccc1CN=[N+]=[N-].Cc1nc(N2CC3CC3C2)ccc1CO
InChIInChI=1S/C17H21N5O2.C12H15N5.C12H16N2O/c1-3-24-17(23)15-10-22(20-19-15)9-12-4-5-16(18-11(12)2)21-7-13-6-14(13)8-21;1-8-9(5-14-16-13)2-3-12(15-8)17-6-10-4-11(10)7-17;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h4-5,10,13-14H,3,6-9H2,1-2H3;2-3,10-11H,4-7H2,1H3;2-3,10-11,15H,4-7H2,1H3
InChIKeyHQZVQLHVWLTCFM-UHFFFAOYSA-N
MW760.95 g/mol
LogP5.66
Rot. Bonds10

About [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 158562064) has the molecular formula C41H52N12O3 and a molecular weight of 760.95 g/mol. Its IUPAC name is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID158562064
Molecular FormulaC41H52N12O3
Molecular Weight760.95 g/mol
Exact Mass760.43
IUPAC Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nn1.Cc1nc(N2CC3CC3C2)ccc1CN=[N+]=[N-].Cc1nc(N2CC3CC3C2)ccc1CO
InChIInChI=1S/C17H21N5O2.C12H15N5.C12H16N2O/c1-3-24-17(23)15-10-22(20-19-15)9-12-4-5-16(18-11(12)2)21-7-13-6-14(13)8-21;1-8-9(5-14-16-13)2-3-12(15-8)17-6-10-4-11(10)7-17;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h4-5,10,13-14H,3,6-9H2,1-2H3;2-3,10-11H,4-7H2,1H3;2-3,10-11,15H,4-7H2,1H3
InChIKeyHQZVQLHVWLTCFM-UHFFFAOYSA-N
XLogP5.66
TPSA174.39 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.95
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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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;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate?
The IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate (CID 158562064) is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate?
The canonical SMILES for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nn1.Cc1nc(N2CC3CC3C2)ccc1CN=[N+]=[N-].Cc1nc(N2CC3CC3C2)ccc1CO.
What is the InChIKey of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is HQZVQLHVWLTCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2.C12H15N5.C12H16N2O/c1-3-24-17(23)15-10-22(20-19-15)9-12-4-5-16(18-11(12)2)21-7-13-6-14(13)8-21;1-8-9(5-14-16-13)2-3-12(15-8)17-6-10-4-11(10)7-17;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h4-5,10,13-14H,3,6-9H2,1-2H3;2-3,10-11H,4-7H2,1H3;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;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate?
[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 760.95 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 13 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;3-[5-(azidomethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 158562064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).