5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one

C30H38N4O2 — CID 142003986

IUPAC5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one
SMILESCc1nc(Cc2ccccc2)nn1C1CCN(CCC(CC(=O)C2CCOC2)c2ccccc2)CC1
InChIInChI=1S/C30H38N4O2/c1-23-31-30(20-24-8-4-2-5-9-24)32-34(23)28-13-17-33(18-14-28)16-12-26(25-10-6-3-7-11-25)21-29(35)27-15-19-36-22-27/h2-11,26-28H,12-22H2,1H3
InChIKeyBYLUDGJRXVUICW-UHFFFAOYSA-N
MW486.66 g/mol
LogP4.98
Rot. Bonds10

About 5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one

5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one (PubChem CID 142003986) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one.

Molecular Properties

Compound Name5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one
PubChem CID142003986
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one
SMILESCc1nc(Cc2ccccc2)nn1C1CCN(CCC(CC(=O)C2CCOC2)c2ccccc2)CC1
InChIInChI=1S/C30H38N4O2/c1-23-31-30(20-24-8-4-2-5-9-24)32-34(23)28-13-17-33(18-14-28)16-12-26(25-10-6-3-7-11-25)21-29(35)27-15-19-36-22-27/h2-11,26-28H,12-22H2,1H3
InChIKeyBYLUDGJRXVUICW-UHFFFAOYSA-N
XLogP4.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one?
The IUPAC name of 5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one (CID 142003986) is 5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one.
What is the SMILES notation for 5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one?
The canonical SMILES for 5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one is Cc1nc(Cc2ccccc2)nn1C1CCN(CCC(CC(=O)C2CCOC2)c2ccccc2)CC1.
What is the InChIKey of 5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one?
The InChIKey is BYLUDGJRXVUICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-23-31-30(20-24-8-4-2-5-9-24)32-34(23)28-13-17-33(18-14-28)16-12-26(25-10-6-3-7-11-25)21-29(35)27-15-19-36-22-27/h2-11,26-28H,12-22H2,1H3.
What are the key properties of 5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one?
5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one has a molecular weight of 486.66 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-benzyl-5-methyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-(oxolan-3-yl)-3-phenylpentan-1-one is sourced from PubChem (CID 142003986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).