2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde

C26H32ClN3O4 — CID 155263060

IUPAC2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
SMILESCOc1cccc(C(O)C(=O)N2CCC(CC3CCN(c4ccc(C=O)c(Cl)n4)CC3)CC2)c1
InChIInChI=1S/C26H32ClN3O4/c1-34-22-4-2-3-20(16-22)24(32)26(33)30-13-9-19(10-14-30)15-18-7-11-29(12-8-18)23-6-5-21(17-31)25(27)28-23/h2-6,16-19,24,32H,7-15H2,1H3
InChIKeyGPZGNQFXPKVAIN-UHFFFAOYSA-N
MW486.01 g/mol
LogP4.13
Rot. Bonds7

About 2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde

2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde (PubChem CID 155263060) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is 2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
PubChem CID155263060
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
SMILESCOc1cccc(C(O)C(=O)N2CCC(CC3CCN(c4ccc(C=O)c(Cl)n4)CC3)CC2)c1
InChIInChI=1S/C26H32ClN3O4/c1-34-22-4-2-3-20(16-22)24(32)26(33)30-13-9-19(10-14-30)15-18-7-11-29(12-8-18)23-6-5-21(17-31)25(27)28-23/h2-6,16-19,24,32H,7-15H2,1H3
InChIKeyGPZGNQFXPKVAIN-UHFFFAOYSA-N
XLogP4.13
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-ethylphenyl)-2-hydroxyacetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde
CID 155263099
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-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
CID 129196802
2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide
CID 134437631
2-chloro-N,N-dimethyl-6-[4-[2-methyl-3-(methylamino)propyl]piperidin-1-yl]pyridine-3-carboxamide;ethene;methane;1-methoxy-3-(1,1,1-trifluorobut-3-en-2-yl)benzene
CID 142321364
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)propan-1-one
CID 119484020
N-cyclobutyl-2-[1-(6-methoxyquinolin-2-yl)piperidin-4-yl]acetamide
CID 172881536
1-[4-[[1-[3-chloro-4-[dimethylamino(hydroxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3-methoxyphenyl)ethane-1,2-dione
CID 155069797
2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 81134822
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-(3-methoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119560528
2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 137355540

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
The IUPAC name of 2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde (CID 155263060) is 2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde is COc1cccc(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-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
The InChIKey is GPZGNQFXPKVAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-34-22-4-2-3-20(16-22)24(32)26(33)30-13-9-19(10-14-30)15-18-7-11-29(12-8-18)23-6-5-21(17-31)25(27)28-23/h2-6,16-19,24,32H,7-15H2,1H3.
What are the key properties of 2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde?
2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde has a molecular weight of 486.01 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[[1-[2-hydroxy-2-(3-methoxyphenyl)acetyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 155263060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).