methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate

C21H32IN3O3 — CID 129253324

IUPACmethyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate
SMILESCCC1CCCCC1NC1CCN(c2ncc(I)cc2C(=O)OC)CC1CO
InChIInChI=1S/C21H32IN3O3/c1-3-14-6-4-5-7-18(14)24-19-8-9-25(12-15(19)13-26)20-17(21(27)28-2)10-16(22)11-23-20/h10-11,14-15,18-19,24,26H,3-9,12-13H2,1-2H3
InChIKeyDJNKICWSGGCJLA-UHFFFAOYSA-N
MW501.41 g/mol
LogP3.22
Rot. Bonds6

About methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate

methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate (PubChem CID 129253324) has the molecular formula C21H32IN3O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate
PubChem CID129253324
Molecular FormulaC21H32IN3O3
Molecular Weight501.41 g/mol
Exact Mass501.15
IUPAC Namemethyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate
SMILESCCC1CCCCC1NC1CCN(c2ncc(I)cc2C(=O)OC)CC1CO
InChIInChI=1S/C21H32IN3O3/c1-3-14-6-4-5-7-18(14)24-19-8-9-25(12-15(19)13-26)20-17(21(27)28-2)10-16(22)11-23-20/h10-11,14-15,18-19,24,26H,3-9,12-13H2,1-2H3
InChIKeyDJNKICWSGGCJLA-UHFFFAOYSA-N
XLogP3.22
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[4-amino-3-(hydroxymethyl)piperidin-1-yl]-5-bromopyridine-3-carboxylate
CID 129253288
1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid
CID 139325130
methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
CID 118264148
methyl 5-chloro-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 118263623
methyl 5-amino-2-(3-carbamoylpyrrolidin-1-yl)pyridine-3-carboxylate
CID 114082431
methyl 2-[3-hydroxy-4-[(2-methylcyclohexyl)amino]piperidin-1-yl]pyridine-3-carboxylate
CID 118263628
ethane;methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-methylpyridine-3-carboxylate
CID 144575641
propan-2-yl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
CID 118263864
methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-(2-oxopropyl)pyridine-3-carboxylate
CID 148579322
methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate
CID 139324393
methyl 5-cyano-2-(4-methoxypiperidin-1-yl)pyridine-3-carboxylate
CID 170906680
methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]-5,6-dimethylpyridine-3-carboxylate
CID 118263729

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate (CID 129253324) is methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate is CCC1CCCCC1NC1CCN(c2ncc(I)cc2C(=O)OC)CC1CO.
What is the InChIKey of methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate?
The InChIKey is DJNKICWSGGCJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32IN3O3/c1-3-14-6-4-5-7-18(14)24-19-8-9-25(12-15(19)13-26)20-17(21(27)28-2)10-16(22)11-23-20/h10-11,14-15,18-19,24,26H,3-9,12-13H2,1-2H3.
What are the key properties of methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate?
methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate has a molecular weight of 501.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-ethylcyclohexyl)amino]-3-(hydroxymethyl)piperidin-1-yl]-5-iodopyridine-3-carboxylate is sourced from PubChem (CID 129253324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).