4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol

C25H38N4O — CID 67322961

IUPAC4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cn(C4CCN(CCCCO)CC4)nn3)ccc21
InChIInChI=1S/C25H38N4O/c1-24(2)11-12-25(3,4)22-17-19(7-8-21(22)24)23-18-29(27-26-23)20-9-14-28(15-10-20)13-5-6-16-30/h7-8,17-18,20,30H,5-6,9-16H2,1-4H3
InChIKeyNLQPGBHNIIBYIH-UHFFFAOYSA-N
MW410.61 g/mol
LogP4.70
Rot. Bonds6

About 4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol

4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol (PubChem CID 67322961) has the molecular formula C25H38N4O and a molecular weight of 410.61 g/mol. Its IUPAC name is 4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol
PubChem CID67322961
Molecular FormulaC25H38N4O
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC Name4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cn(C4CCN(CCCCO)CC4)nn3)ccc21
InChIInChI=1S/C25H38N4O/c1-24(2)11-12-25(3,4)22-17-19(7-8-21(22)24)23-18-29(27-26-23)20-9-14-28(15-10-20)13-5-6-16-30/h7-8,17-18,20,30H,5-6,9-16H2,1-4H3
InChIKeyNLQPGBHNIIBYIH-UHFFFAOYSA-N
XLogP4.70
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol?
The IUPAC name of 4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol (CID 67322961) is 4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol.
What is the SMILES notation for 4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol?
The canonical SMILES for 4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol is CC1(C)CCC(C)(C)c2cc(-c3cn(C4CCN(CCCCO)CC4)nn3)ccc21.
What is the InChIKey of 4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol?
The InChIKey is NLQPGBHNIIBYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O/c1-24(2)11-12-25(3,4)22-17-19(7-8-21(22)24)23-18-29(27-26-23)20-9-14-28(15-10-20)13-5-6-16-30/h7-8,17-18,20,30H,5-6,9-16H2,1-4H3.
What are the key properties of 4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol?
4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol has a molecular weight of 410.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-ol is sourced from PubChem (CID 67322961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).