2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde

C27H34ClN3O3 — CID 155263099

IUPAC2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
SMILESCCc1cccc(C(O)C(=O)N2CCC(CC3CCN(c4ccc(C=O)c(Cl)n4)CC3)CC2)c1
InChIInChI=1S/C27H34ClN3O3/c1-2-19-4-3-5-22(17-19)25(33)27(34)31-14-10-21(11-15-31)16-20-8-12-30(13-9-20)24-7-6-23(18-32)26(28)29-24/h3-7,17-18,20-21,25,33H,2,8-16H2,1H3
InChIKeyMNODQLTVXAKPMP-UHFFFAOYSA-N
MW484.04 g/mol
LogP4.69
Rot. Bonds7

About 2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde

2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde (PubChem CID 155263099) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
PubChem CID155263099
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
SMILESCCc1cccc(C(O)C(=O)N2CCC(CC3CCN(c4ccc(C=O)c(Cl)n4)CC3)CC2)c1
InChIInChI=1S/C27H34ClN3O3/c1-2-19-4-3-5-22(17-19)25(33)27(34)31-14-10-21(11-15-31)16-20-8-12-30(13-9-20)24-7-6-23(18-32)26(28)29-24/h3-7,17-18,20-21,25,33H,2,8-16H2,1H3
InChIKeyMNODQLTVXAKPMP-UHFFFAOYSA-N
XLogP4.69
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
CID 155263060
2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
CID 155263328
2-chloro-6-[4-[[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 161297922
2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]azetidin-3-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 137355212
1-[4-[[1-[6-chloro-5-[dimethylamino(hydroxy)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-2,2-difluoro-2-phenylethanone
CID 155069788
2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 129197470
2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 129197373
1-[2-[1-[2-(3-chlorophenyl)-2-hydroxyacetyl]piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 70752183
1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one
CID 155069734
2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 137355527
2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355178
2-hydroxy-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 111539102

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
The IUPAC name of 2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde (CID 155263099) is 2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde is CCc1cccc(C(O)C(=O)N2CCC(CC3CCN(c4ccc(C=O)c(Cl)n4)CC3)CC2)c1.
What is the InChIKey of 2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
The InChIKey is MNODQLTVXAKPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-2-19-4-3-5-22(17-19)25(33)27(34)31-14-10-21(11-15-31)16-20-8-12-30(13-9-20)24-7-6-23(18-32)26(28)29-24/h3-7,17-18,20-21,25,33H,2,8-16H2,1H3.
What are the key properties of 2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde has a molecular weight of 484.04 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[[1-[2-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 155263099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).