1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone

C25H38N6O — CID 164625656

IUPAC1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@](c2nnnn2CCC(C)C)(N2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C25H38N6O/c1-20(2)10-17-31-24(26-27-28-31)25(13-7-14-29(19-25)21(3)32)30-15-11-23(12-16-30)18-22-8-5-4-6-9-22/h4-6,8-9,20,23H,7,10-19H2,1-3H3/t25-/m0/s1
InChIKeyOKGOIWWIGJCPGI-VWLOTQADSA-N
MW438.62 g/mol
LogP3.51
Rot. Bonds7

About 1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone

1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 164625656) has the molecular formula C25H38N6O and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID164625656
Molecular FormulaC25H38N6O
Molecular Weight438.62 g/mol
Exact Mass438.31
IUPAC Name1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@](c2nnnn2CCC(C)C)(N2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C25H38N6O/c1-20(2)10-17-31-24(26-27-28-31)25(13-7-14-29(19-25)21(3)32)30-15-11-23(12-16-30)18-22-8-5-4-6-9-22/h4-6,8-9,20,23H,7,10-19H2,1-3H3/t25-/m0/s1
InChIKeyOKGOIWWIGJCPGI-VWLOTQADSA-N
XLogP3.51
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone (CID 164625656) is 1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@](c2nnnn2CCC(C)C)(N2CCC(Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is OKGOIWWIGJCPGI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H38N6O/c1-20(2)10-17-31-24(26-27-28-31)25(13-7-14-29(19-25)21(3)32)30-15-11-23(12-16-30)18-22-8-5-4-6-9-22/h4-6,8-9,20,23H,7,10-19H2,1-3H3/t25-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone?
1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 438.62 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-benzylpiperidin-1-yl)-3-[1-(3-methylbutyl)tetrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 164625656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).