4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine

C21H24IN3O3 — CID 176748480

IUPAC4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine
SMILESCOc1ccc(Cn2nc(I)c3c(OC4C[C@@H](C)O[C@@H](C)C4)nccc32)cc1
InChIInChI=1S/C21H24IN3O3/c1-13-10-17(11-14(2)27-13)28-21-19-18(8-9-23-21)25(24-20(19)22)12-15-4-6-16(26-3)7-5-15/h4-9,13-14,17H,10-12H2,1-3H3/t13-,14+,17?
InChIKeyZCSNKDIYJRUVQQ-VMZNBEPHSA-N
MW493.35 g/mol
LogP4.43
Rot. Bonds5

About 4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine

4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine (PubChem CID 176748480) has the molecular formula C21H24IN3O3 and a molecular weight of 493.35 g/mol. Its IUPAC name is 4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine
PubChem CID176748480
Molecular FormulaC21H24IN3O3
Molecular Weight493.35 g/mol
Exact Mass493.09
IUPAC Name4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine
SMILESCOc1ccc(Cn2nc(I)c3c(OC4C[C@@H](C)O[C@@H](C)C4)nccc32)cc1
InChIInChI=1S/C21H24IN3O3/c1-13-10-17(11-14(2)27-13)28-21-19-18(8-9-23-21)25(24-20(19)22)12-15-4-6-16(26-3)7-5-15/h4-9,13-14,17H,10-12H2,1-3H3/t13-,14+,17?
InChIKeyZCSNKDIYJRUVQQ-VMZNBEPHSA-N
XLogP4.43
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-amine
CID 169156325
3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-4-amine
CID 169156331
3-iodo-1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]indazol-4-amine
CID 67259271
4-(2-fluorophenoxy)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
CID 141188425
3-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]indazole
CID 51357040
3-[4-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methoxyprop-2-en-1-ol
CID 91611670
1-[3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-phenoxypropan-2-ol
CID 118623645
1-[(3-chloroquinolin-6-yl)methyl]-3-iodopyrazolo[4,3-c]pyridine-4-carbonitrile
CID 134178586
1-[4-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
CID 91036962
4-tert-butyl-3-ethoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
CID 90869563
3-methoxy-1-[(4-methoxyphenyl)methyl]indazole
CID 174608051
N-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-1-[(3R)-oxolan-3-yl]oxyisoquinolin-6-amine
CID 134499078

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine?
The IUPAC name of 4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine (CID 176748480) is 4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine?
The canonical SMILES for 4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine is COc1ccc(Cn2nc(I)c3c(OC4C[C@@H](C)O[C@@H](C)C4)nccc32)cc1.
What is the InChIKey of 4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine?
The InChIKey is ZCSNKDIYJRUVQQ-VMZNBEPHSA-N. The full InChI is InChI=1S/C21H24IN3O3/c1-13-10-17(11-14(2)27-13)28-21-19-18(8-9-23-21)25(24-20(19)22)12-15-4-6-16(26-3)7-5-15/h4-9,13-14,17H,10-12H2,1-3H3/t13-,14+,17?.
What are the key properties of 4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine?
4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine has a molecular weight of 493.35 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 176748480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).