5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol

C31H47N3O2 — CID 53251219

IUPAC5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(CCO)(NCCCCCO)CC4)n3)ccc21
InChIInChI=1S/C31H47N3O2/c1-29(2)13-14-30(3,4)26-23-24(11-12-25(26)29)27-9-8-10-28(33-27)34-19-15-31(16-20-34,17-22-36)32-18-6-5-7-21-35/h8-12,23,32,35-36H,5-7,13-22H2,1-4H3
InChIKeyYZBJCAIDHAIDDN-UHFFFAOYSA-N
MW493.74 g/mol
LogP5.57
Rot. Bonds10

About 5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol

5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol (PubChem CID 53251219) has the molecular formula C31H47N3O2 and a molecular weight of 493.74 g/mol. Its IUPAC name is 5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol
PubChem CID53251219
Molecular FormulaC31H47N3O2
Molecular Weight493.74 g/mol
Exact Mass493.37
IUPAC Name5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(CCO)(NCCCCCO)CC4)n3)ccc21
InChIInChI=1S/C31H47N3O2/c1-29(2)13-14-30(3,4)26-23-24(11-12-25(26)29)27-9-8-10-28(33-27)34-19-15-31(16-20-34,17-22-36)32-18-6-5-7-21-35/h8-12,23,32,35-36H,5-7,13-22H2,1-4H3
InChIKeyYZBJCAIDHAIDDN-UHFFFAOYSA-N
XLogP5.57
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 55.57
H-Bond Donors ≤ 53
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 5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol?
The IUPAC name of 5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol (CID 53251219) is 5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol.
What is the SMILES notation for 5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol?
The canonical SMILES for 5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(CCO)(NCCCCCO)CC4)n3)ccc21.
What is the InChIKey of 5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol?
The InChIKey is YZBJCAIDHAIDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O2/c1-29(2)13-14-30(3,4)26-23-24(11-12-25(26)29)27-9-8-10-28(33-27)34-19-15-31(16-20-34,17-22-36)32-18-6-5-7-21-35/h8-12,23,32,35-36H,5-7,13-22H2,1-4H3.
What are the key properties of 5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol?
5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol has a molecular weight of 493.74 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-hydroxyethyl)-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]pentan-1-ol is sourced from PubChem (CID 53251219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).