2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol

C28H38I2N2O2 — CID 132565562

IUPAC2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CC3CCCCN3C2c2cc(I)cc(I)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H38I2N2O2/c1-27(2,3)18-11-17(24(33)22(12-18)28(4,5)6)15-31-16-20-9-7-8-10-32(20)26(31)21-13-19(29)14-23(30)25(21)34/h11-14,20,26,33-34H,7-10,15-16H2,1-6H3
InChIKeyOTAWPPIKSSUZMM-UHFFFAOYSA-N
MW688.43 g/mol
LogP7.27
Rot. Bonds3

About 2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol

2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol (PubChem CID 132565562) has the molecular formula C28H38I2N2O2 and a molecular weight of 688.43 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol
PubChem CID132565562
Molecular FormulaC28H38I2N2O2
Molecular Weight688.43 g/mol
Exact Mass688.10
IUPAC Name2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CC3CCCCN3C2c2cc(I)cc(I)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H38I2N2O2/c1-27(2,3)18-11-17(24(33)22(12-18)28(4,5)6)15-31-16-20-9-7-8-10-32(20)26(31)21-13-19(29)14-23(30)25(21)34/h11-14,20,26,33-34H,7-10,15-16H2,1-6H3
InChIKeyOTAWPPIKSSUZMM-UHFFFAOYSA-N
XLogP7.27
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.43
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 40501486
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CID 130231633
2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol
CID 136672856
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CID 24854213
2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol
CID 102028542
ethyl (3R)-1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376196
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CID 175919926
2,6-ditert-butyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenol
CID 7444975
4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]morpholine-2-carboxamide
CID 47088134
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol
CID 139171103
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CID 171287953
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CID 15474050

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol (CID 132565562) is 2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol is CC(C)(C)c1cc(CN2CC3CCCCN3C2c2cc(I)cc(I)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol?
The InChIKey is OTAWPPIKSSUZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38I2N2O2/c1-27(2,3)18-11-17(24(33)22(12-18)28(4,5)6)15-31-16-20-9-7-8-10-32(20)26(31)21-13-19(29)14-23(30)25(21)34/h11-14,20,26,33-34H,7-10,15-16H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol?
2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol has a molecular weight of 688.43 g/mol, XLogP of 7.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[3-(2-hydroxy-3,5-diiodophenyl)-3,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyridin-2-yl]methyl]phenol is sourced from PubChem (CID 132565562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).