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

C33H40ClN5O5 — CID 159205564

IUPAC6-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
SMILESCc1nc(Cl)ccc1C=O.Cc1nc(N2C[C@@H]3C(CO)[C@@H]3C2)ccc1C=O.Cc1nc(N2C[C@@H]3C(CO)[C@@H]3C2)ccc1CO
InChIInChI=1S/C13H18N2O2.C13H16N2O2.C7H6ClNO/c2*1-8-9(6-16)2-3-13(14-8)15-4-10-11(5-15)12(10)7-17;1-5-6(4-10)2-3-7(8)9-5/h2-3,10-12,16-17H,4-7H2,1H3;2-3,6,10-12,17H,4-5,7H2,1H3;2-4H,1H3/t2*10-,11+,12?;
InChIKeyKPVJNWBJWNXGSQ-SSSWTRRTSA-N
MW622.17 g/mol
LogP3.29
Rot. Bonds7

About 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

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 (PubChem CID 159205564) has the molecular formula C33H40ClN5O5 and a molecular weight of 622.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID159205564
Molecular FormulaC33H40ClN5O5
Molecular Weight622.17 g/mol
Exact Mass621.27
IUPAC Name6-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
SMILESCc1nc(Cl)ccc1C=O.Cc1nc(N2C[C@@H]3C(CO)[C@@H]3C2)ccc1C=O.Cc1nc(N2C[C@@H]3C(CO)[C@@H]3C2)ccc1CO
InChIInChI=1S/C13H18N2O2.C13H16N2O2.C7H6ClNO/c2*1-8-9(6-16)2-3-13(14-8)15-4-10-11(5-15)12(10)7-17;1-5-6(4-10)2-3-7(8)9-5/h2-3,10-12,16-17H,4-7H2,1H3;2-3,6,10-12,17H,4-5,7H2,1H3;2-4H,1H3/t2*10-,11+,12?;
InChIKeyKPVJNWBJWNXGSQ-SSSWTRRTSA-N
XLogP3.29
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.17
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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;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 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;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-(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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(Cl)ccc1C=O.Cc1nc(N2C[C@@H]3C(CO)[C@@H]3C2)ccc1C=O.Cc1nc(N2C[C@@H]3C(CO)[C@@H]3C2)ccc1CO.
What is the InChIKey of 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?
The InChIKey is KPVJNWBJWNXGSQ-SSSWTRRTSA-N. The full InChI is InChI=1S/C13H18N2O2.C13H16N2O2.C7H6ClNO/c2*1-8-9(6-16)2-3-13(14-8)15-4-10-11(5-15)12(10)7-17;1-5-6(4-10)2-3-7(8)9-5/h2-3,10-12,16-17H,4-7H2,1H3;2-3,6,10-12,17H,4-5,7H2,1H3;2-4H,1H3/t2*10-,11+,12?;.
What are the key properties of 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?
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 has a molecular weight of 622.17 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159205564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).