2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol

C26H37N3O — CID 3040919

IUPAC2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol
SMILESCC(C)c1ccc(C2(O)C(C)(C)C(N3CCN(c4ccccn4)CC3)C2(C)C)cc1
InChIInChI=1S/C26H37N3O/c1-19(2)20-10-12-21(13-11-20)26(30)24(3,4)23(25(26,5)6)29-17-15-28(16-18-29)22-9-7-8-14-27-22/h7-14,19,23,30H,15-18H2,1-6H3
InChIKeyOUCVMOGIAOHMQH-UHFFFAOYSA-N
MW407.60 g/mol
LogP4.65
Rot. Bonds4

About 2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol

2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol (PubChem CID 3040919) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol
PubChem CID3040919
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol
SMILESCC(C)c1ccc(C2(O)C(C)(C)C(N3CCN(c4ccccn4)CC3)C2(C)C)cc1
InChIInChI=1S/C26H37N3O/c1-19(2)20-10-12-21(13-11-20)26(30)24(3,4)23(25(26,5)6)29-17-15-28(16-18-29)22-9-7-8-14-27-22/h7-14,19,23,30H,15-18H2,1-6H3
InChIKeyOUCVMOGIAOHMQH-UHFFFAOYSA-N
XLogP4.65
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 54.65
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-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol?
The IUPAC name of 2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol (CID 3040919) is 2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol.
What is the SMILES notation for 2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol?
The canonical SMILES for 2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol is CC(C)c1ccc(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-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol?
The InChIKey is OUCVMOGIAOHMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O/c1-19(2)20-10-12-21(13-11-20)26(30)24(3,4)23(25(26,5)6)29-17-15-28(16-18-29)22-9-7-8-14-27-22/h7-14,19,23,30H,15-18H2,1-6H3.
What are the key properties of 2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol?
2,2,4,4-tetramethyl-1-(4-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol has a molecular weight of 407.60 g/mol, XLogP of 4.65, 4 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-propan-2-ylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)cyclobutan-1-ol is sourced from PubChem (CID 3040919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).