methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate

C22H23IN6O3 — CID 118192307

IUPACmethyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1c(I)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H23IN6O3/c1-14-7-8-15(27-20-19(22(31)32-2)17(23)9-10-24-20)13-28(14)21(30)16-5-3-4-6-18(16)29-25-11-12-26-29/h3-6,9-12,14-15H,7-8,13H2,1-2H3,(H,24,27)/t14-,15-/m1/s1
InChIKeyJXIDZAZYABMBIE-HUUCEWRRSA-N
MW546.37 g/mol
LogP3.16
Rot. Bonds5

About methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate

methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 118192307) has the molecular formula C22H23IN6O3 and a molecular weight of 546.37 g/mol. Its IUPAC name is methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
PubChem CID118192307
Molecular FormulaC22H23IN6O3
Molecular Weight546.37 g/mol
Exact Mass546.09
IUPAC Namemethyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1c(I)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H23IN6O3/c1-14-7-8-15(27-20-19(22(31)32-2)17(23)9-10-24-20)13-28(14)21(30)16-5-3-4-6-18(16)29-25-11-12-26-29/h3-6,9-12,14-15H,7-8,13H2,1-2H3,(H,24,27)/t14-,15-/m1/s1
InChIKeyJXIDZAZYABMBIE-HUUCEWRRSA-N
XLogP3.16
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate (CID 118192307) is methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate is COC(=O)c1c(I)ccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is JXIDZAZYABMBIE-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H23IN6O3/c1-14-7-8-15(27-20-19(22(31)32-2)17(23)9-10-24-20)13-28(14)21(30)16-5-3-4-6-18(16)29-25-11-12-26-29/h3-6,9-12,14-15H,7-8,13H2,1-2H3,(H,24,27)/t14-,15-/m1/s1.
What are the key properties of methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate?
methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 546.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118192307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).