(1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol

C22H32N2O4 — CID 59831145

IUPAC(1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol
SMILESCOc1cc(-c2cc(OC)cc([C@@H](O)C(C)(C)C)n2)nc([C@@H](O)C(C)(C)C)c1
InChIInChI=1S/C22H32N2O4/c1-21(2,3)19(25)17-11-13(27-7)9-15(23-17)16-10-14(28-8)12-18(24-16)20(26)22(4,5)6/h9-12,19-20,25-26H,1-8H3/t19-,20-/m1/s1
InChIKeyWSMQMCTZTXFXBU-WOJBJXKFSA-N
MW388.51 g/mol
LogP4.32
Rot. Bonds5

About (1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol

(1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol (PubChem CID 59831145) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol
PubChem CID59831145
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol
SMILESCOc1cc(-c2cc(OC)cc([C@@H](O)C(C)(C)C)n2)nc([C@@H](O)C(C)(C)C)c1
InChIInChI=1S/C22H32N2O4/c1-21(2,3)19(25)17-11-13(27-7)9-15(23-17)16-10-14(28-8)12-18(24-16)20(26)22(4,5)6/h9-12,19-20,25-26H,1-8H3/t19-,20-/m1/s1
InChIKeyWSMQMCTZTXFXBU-WOJBJXKFSA-N
XLogP4.32
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol?
The IUPAC name of (1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol (CID 59831145) is (1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for (1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol is COc1cc(-c2cc(OC)cc([C@@H](O)C(C)(C)C)n2)nc([C@@H](O)C(C)(C)C)c1.
What is the InChIKey of (1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol?
The InChIKey is WSMQMCTZTXFXBU-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-21(2,3)19(25)17-11-13(27-7)9-15(23-17)16-10-14(28-8)12-18(24-16)20(26)22(4,5)6/h9-12,19-20,25-26H,1-8H3/t19-,20-/m1/s1.
What are the key properties of (1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol?
(1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol has a molecular weight of 388.51 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[6-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4-methoxy-2-pyridinyl]-4-methoxy-2-pyridinyl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 59831145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).