6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol

C33H40ClN5O3 — CID 159028080

IUPAC6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol
SMILESCc1nc(Cl)ccc1C=O.Cc1nc(N2C[C@@H]3C(C)[C@@H]3C2)ccc1C=O.Cc1nc(N2C[C@@H]3C(C)[C@@H]3C2)ccc1CO
InChIInChI=1S/C13H18N2O.C13H16N2O.C7H6ClNO/c2*1-8-11-5-15(6-12(8)11)13-4-3-10(7-16)9(2)14-13;1-5-6(4-10)2-3-7(8)9-5/h3-4,8,11-12,16H,5-7H2,1-2H3;3-4,7-8,11-12H,5-6H2,1-2H3;2-4H,1H3/t2*8?,11-,12+;
InChIKeyJUNLRQJHVAVDQB-NBOVYIIGSA-N
MW590.17 g/mol
LogP5.34
Rot. Bonds5

About 6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol

6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol (PubChem CID 159028080) has the molecular formula C33H40ClN5O3 and a molecular weight of 590.17 g/mol. Its IUPAC name is 6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol
PubChem CID159028080
Molecular FormulaC33H40ClN5O3
Molecular Weight590.17 g/mol
Exact Mass589.28
IUPAC Name6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol
SMILESCc1nc(Cl)ccc1C=O.Cc1nc(N2C[C@@H]3C(C)[C@@H]3C2)ccc1C=O.Cc1nc(N2C[C@@H]3C(C)[C@@H]3C2)ccc1CO
InChIInChI=1S/C13H18N2O.C13H16N2O.C7H6ClNO/c2*1-8-11-5-15(6-12(8)11)13-4-3-10(7-16)9(2)14-13;1-5-6(4-10)2-3-7(8)9-5/h3-4,8,11-12,16H,5-7H2,1-2H3;3-4,7-8,11-12H,5-6H2,1-2H3;2-4H,1H3/t2*8?,11-,12+;
InChIKeyJUNLRQJHVAVDQB-NBOVYIIGSA-N
XLogP5.34
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.17
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol with MolForge

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Related Compounds

[6-(3-Azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)-3-pyridinyl]methanol;3-[5-(bromomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate;ethyl 6-chloro-2-(trifluoromethyl)pyridine-3-carboxylate
CID 160607398
6-(5-Azaspiro[2.3]hexan-5-yl)-2-methylpyridine-3-carbaldehyde;[6-(5-azaspiro[2.3]hexan-5-yl)-2-methyl-3-pyridinyl]methanol;6-chloro-2-methylpyridine-3-carbaldehyde
CID 158032063
6-chloro-2-methylpyridine-3-carbaldehyde;6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpyridine-3-carbaldehyde;[(1R,5S)-3-[5-(hydroxymethyl)-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 159205564
[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;methyl 6-chloropyridine-3-carboxylate
CID 163592997

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol?
The IUPAC name of 6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol (CID 159028080) is 6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol.
What is the SMILES notation for 6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol?
The canonical SMILES for 6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol is Cc1nc(Cl)ccc1C=O.Cc1nc(N2C[C@@H]3C(C)[C@@H]3C2)ccc1C=O.Cc1nc(N2C[C@@H]3C(C)[C@@H]3C2)ccc1CO.
What is the InChIKey of 6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol?
The InChIKey is JUNLRQJHVAVDQB-NBOVYIIGSA-N. The full InChI is InChI=1S/C13H18N2O.C13H16N2O.C7H6ClNO/c2*1-8-11-5-15(6-12(8)11)13-4-3-10(7-16)9(2)14-13;1-5-6(4-10)2-3-7(8)9-5/h3-4,8,11-12,16H,5-7H2,1-2H3;3-4,7-8,11-12H,5-6H2,1-2H3;2-4H,1H3/t2*8?,11-,12+;.
What are the key properties of 6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol?
6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol has a molecular weight of 590.17 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylpyridine-3-carbaldehyde;2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]pyridine-3-carbaldehyde;[2-methyl-6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 159028080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).