[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate

C23H28N4O3 — CID 161451177

IUPAC[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CC3CC3C2)nc1.OCc1ccc(N2CC3CC3C2)nc1
InChIInChI=1S/C12H14N2O2.C11H14N2O/c1-16-12(15)8-2-3-11(13-5-8)14-6-9-4-10(9)7-14;14-7-8-1-2-11(12-4-8)13-5-9-3-10(9)6-13/h2-3,5,9-10H,4,6-7H2,1H3;1-2,4,9-10,14H,3,5-7H2
InChIKeyWANXLWWAYLYONA-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.35
Rot. Bonds4

About [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate (PubChem CID 161451177) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate
PubChem CID161451177
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CC3CC3C2)nc1.OCc1ccc(N2CC3CC3C2)nc1
InChIInChI=1S/C12H14N2O2.C11H14N2O/c1-16-12(15)8-2-3-11(13-5-8)14-6-9-4-10(9)7-14;14-7-8-1-2-11(12-4-8)13-5-9-3-10(9)6-13/h2-3,5,9-10H,4,6-7H2,1H3;1-2,4,9-10,14H,3,5-7H2
InChIKeyWANXLWWAYLYONA-UHFFFAOYSA-N
XLogP2.35
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-(4-Methyl-1-piperidinyl)nicotinic acid
CID 646385
6-(4-Methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 16771416
Methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylate
CID 118263711
Ethyl 6-[4-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carboxylate
CID 53585869
1-(Oxolan-3-yl)ethyl 6-pyrrolidin-1-ylpyridine-3-carboxylate
CID 75510324
2-Pyridin-3-ylethyl 6-pyrrolidin-1-ylpyridine-3-carboxylate
CID 75523083
2-[[1-(Pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid
CID 136552684
6-[4-[6-(4-Fluoropiperidin-1-yl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 11526155
6-[(3R)-4-[6-(4-fluoropiperidin-1-yl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 59665541
Methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate
CID 156826571
[6-(3-Azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 159296500
[6-(3-Azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 161506390

Frequently Asked Questions

What is the IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?
The IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate (CID 161451177) is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate.
What is the SMILES notation for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?
The canonical SMILES for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate is COC(=O)c1ccc(N2CC3CC3C2)nc1.OCc1ccc(N2CC3CC3C2)nc1.
What is the InChIKey of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?
The InChIKey is WANXLWWAYLYONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C11H14N2O/c1-16-12(15)8-2-3-11(13-5-8)14-6-9-4-10(9)7-14;14-7-8-1-2-11(12-4-8)13-5-9-3-10(9)6-13/h2-3,5,9-10H,4,6-7H2,1H3;1-2,4,9-10,14H,3,5-7H2.
What are the key properties of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate?
[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol;methyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-3-carboxylate is sourced from PubChem (CID 161451177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).