1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol

C37H38N2O3 — CID 170931212

IUPAC1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol
SMILESCOc1cc(C(O)C(C)(C)c2ccc(-c3ccccc3)nc2)cc(C(O)C(C)(C)c2ccc(-c3ccccc3)nc2)c1
InChIInChI=1S/C37H38N2O3/c1-36(2,29-16-18-32(38-23-29)25-12-8-6-9-13-25)34(40)27-20-28(22-31(21-27)42-5)35(41)37(3,4)30-17-19-33(39-24-30)26-14-10-7-11-15-26/h6-24,34-35,40-41H,1-5H3
InChIKeyYJWOULFVDRLLIP-UHFFFAOYSA-N
MW558.72 g/mol
LogP7.84
Rot. Bonds9

About 1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol

1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol (PubChem CID 170931212) has the molecular formula C37H38N2O3 and a molecular weight of 558.72 g/mol. Its IUPAC name is 1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol.

Molecular Properties

Compound Name1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol
PubChem CID170931212
Molecular FormulaC37H38N2O3
Molecular Weight558.72 g/mol
Exact Mass558.29
IUPAC Name1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol
SMILESCOc1cc(C(O)C(C)(C)c2ccc(-c3ccccc3)nc2)cc(C(O)C(C)(C)c2ccc(-c3ccccc3)nc2)c1
InChIInChI=1S/C37H38N2O3/c1-36(2,29-16-18-32(38-23-29)25-12-8-6-9-13-25)34(40)27-20-28(22-31(21-27)42-5)35(41)37(3,4)30-17-19-33(39-24-30)26-14-10-7-11-15-26/h6-24,34-35,40-41H,1-5H3
InChIKeyYJWOULFVDRLLIP-UHFFFAOYSA-N
XLogP7.84
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol?
The IUPAC name of 1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol (CID 170931212) is 1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol.
What is the SMILES notation for 1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol?
The canonical SMILES for 1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol is COc1cc(C(O)C(C)(C)c2ccc(-c3ccccc3)nc2)cc(C(O)C(C)(C)c2ccc(-c3ccccc3)nc2)c1.
What is the InChIKey of 1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol?
The InChIKey is YJWOULFVDRLLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O3/c1-36(2,29-16-18-32(38-23-29)25-12-8-6-9-13-25)34(40)27-20-28(22-31(21-27)42-5)35(41)37(3,4)30-17-19-33(39-24-30)26-14-10-7-11-15-26/h6-24,34-35,40-41H,1-5H3.
What are the key properties of 1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol?
1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol has a molecular weight of 558.72 g/mol, XLogP of 7.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-hydroxy-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]-5-methoxyphenyl]-2-methyl-2-(6-phenyl-3-pyridinyl)propan-1-ol is sourced from PubChem (CID 170931212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).