4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one

C23H34N6O — CID 42593877

IUPAC4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N2CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H34N6O/c1-19-9-14-27(15-10-19)18-22-24-25-26-29(22)13-5-8-23(30)28-16-11-21(12-17-28)20-6-3-2-4-7-20/h2-4,6-7,19,21H,5,8-18H2,1H3
InChIKeyAJXRAEWGXVHCBL-UHFFFAOYSA-N
MW410.57 g/mol
LogP3.09
Rot. Bonds7

About 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one

4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one (PubChem CID 42593877) has the molecular formula C23H34N6O and a molecular weight of 410.57 g/mol. Its IUPAC name is 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
PubChem CID42593877
Molecular FormulaC23H34N6O
Molecular Weight410.57 g/mol
Exact Mass410.28
IUPAC Name4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N2CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H34N6O/c1-19-9-14-27(15-10-19)18-22-24-25-26-29(22)13-5-8-23(30)28-16-11-21(12-17-28)20-6-3-2-4-7-20/h2-4,6-7,19,21H,5,8-18H2,1H3
InChIKeyAJXRAEWGXVHCBL-UHFFFAOYSA-N
XLogP3.09
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one (CID 42593877) is 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one is CC1CCN(Cc2nnnn2CCCC(=O)N2CCC(c3ccccc3)CC2)CC1.
What is the InChIKey of 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one?
The InChIKey is AJXRAEWGXVHCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O/c1-19-9-14-27(15-10-19)18-22-24-25-26-29(22)13-5-8-23(30)28-16-11-21(12-17-28)20-6-3-2-4-7-20/h2-4,6-7,19,21H,5,8-18H2,1H3.
What are the key properties of 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one?
4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one has a molecular weight of 410.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-1-(4-phenylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 42593877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).