2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol

C27H39N3O — CID 3044444

IUPAC2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol
SMILESCC(C)Cc1ccc(C2(O)C(C)(C)C(N3CCN(c4ccccn4)CC3)C2(C)C)cc1
InChIInChI=1S/C27H39N3O/c1-20(2)19-21-10-12-22(13-11-21)27(31)25(3,4)24(26(27,5)6)30-17-15-29(16-18-30)23-9-7-8-14-28-23/h7-14,20,24,31H,15-19H2,1-6H3
InChIKeyHKLGLJWHDDAUMZ-UHFFFAOYSA-N
MW421.63 g/mol
LogP4.72
Rot. Bonds5

About 2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol

2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol (PubChem CID 3044444) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol
PubChem CID3044444
Molecular FormulaC27H39N3O
Molecular Weight421.63 g/mol
Exact Mass421.31
IUPAC Name2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol
SMILESCC(C)Cc1ccc(C2(O)C(C)(C)C(N3CCN(c4ccccn4)CC3)C2(C)C)cc1
InChIInChI=1S/C27H39N3O/c1-20(2)19-21-10-12-22(13-11-21)27(31)25(3,4)24(26(27,5)6)30-17-15-29(16-18-30)23-9-7-8-14-28-23/h7-14,20,24,31H,15-19H2,1-6H3
InChIKeyHKLGLJWHDDAUMZ-UHFFFAOYSA-N
XLogP4.72
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol?
The IUPAC name of 2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol (CID 3044444) is 2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol.
What is the SMILES notation for 2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol?
The canonical SMILES for 2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol is CC(C)Cc1ccc(C2(O)C(C)(C)C(N3CCN(c4ccccn4)CC3)C2(C)C)cc1.
What is the InChIKey of 2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol?
The InChIKey is HKLGLJWHDDAUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O/c1-20(2)19-21-10-12-22(13-11-21)27(31)25(3,4)24(26(27,5)6)30-17-15-29(16-18-30)23-9-7-8-14-28-23/h7-14,20,24,31H,15-19H2,1-6H3.
What are the key properties of 2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol?
2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol has a molecular weight of 421.63 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-1-[4-(2-methylpropyl)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol is sourced from PubChem (CID 3044444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).