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

C31H36ClN5O3 — CID 158032063

IUPAC6-(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
SMILESCc1nc(Cl)ccc1C=O.Cc1nc(N2CC3(CC3)C2)ccc1C=O.Cc1nc(N2CC3(CC3)C2)ccc1CO
InChIInChI=1S/C12H16N2O.C12H14N2O.C7H6ClNO/c2*1-9-10(6-15)2-3-11(13-9)14-7-12(8-14)4-5-12;1-5-6(4-10)2-3-7(8)9-5/h2-3,15H,4-8H2,1H3;2-3,6H,4-5,7-8H2,1H3;2-4H,1H3
InChIKeyFHHKXAZYAGCQCI-UHFFFAOYSA-N
MW562.11 g/mol
LogP5.14
Rot. Bonds5

About 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

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 (PubChem CID 158032063) has the molecular formula C31H36ClN5O3 and a molecular weight of 562.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID158032063
Molecular FormulaC31H36ClN5O3
Molecular Weight562.11 g/mol
Exact Mass561.25
IUPAC Name6-(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
SMILESCc1nc(Cl)ccc1C=O.Cc1nc(N2CC3(CC3)C2)ccc1C=O.Cc1nc(N2CC3(CC3)C2)ccc1CO
InChIInChI=1S/C12H16N2O.C12H14N2O.C7H6ClNO/c2*1-9-10(6-15)2-3-11(13-9)14-7-12(8-14)4-5-12;1-5-6(4-10)2-3-7(8)9-5/h2-3,15H,4-8H2,1H3;2-3,6H,4-5,7-8H2,1H3;2-4H,1H3
InChIKeyFHHKXAZYAGCQCI-UHFFFAOYSA-N
XLogP5.14
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.11
LogP ≤ 55.14
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'}

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Related Compounds

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
6-(5-Azaspiro[2.3]hexan-5-yl)-2-chloropyridine-3-carbaldehyde;[6-(5-azaspiro[2.3]hexan-5-yl)-2-chloro-3-pyridinyl]methanol
CID 159071629
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(Cl)ccc1C=O.Cc1nc(N2CC3(CC3)C2)ccc1C=O.Cc1nc(N2CC3(CC3)C2)ccc1CO.
What is the InChIKey of 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?
The InChIKey is FHHKXAZYAGCQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O.C12H14N2O.C7H6ClNO/c2*1-9-10(6-15)2-3-11(13-9)14-7-12(8-14)4-5-12;1-5-6(4-10)2-3-7(8)9-5/h2-3,15H,4-8H2,1H3;2-3,6H,4-5,7-8H2,1H3;2-4H,1H3.
What are the key properties of 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?
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 has a molecular weight of 562.11 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158032063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).