3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one

C18H31N7O2 — CID 28783365

IUPAC3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N2CCNC(=O)C2(C)C)CC1
InChIInChI=1S/C18H31N7O2/c1-14-6-10-23(11-7-14)13-15-20-21-22-25(15)9-4-5-16(26)24-12-8-19-17(27)18(24,2)3/h14H,4-13H2,1-3H3,(H,19,27)
InChIKeyPQIPVAUPEHLLDO-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.42
Rot. Bonds6

About 3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one

3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one (PubChem CID 28783365) has the molecular formula C18H31N7O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one
PubChem CID28783365
Molecular FormulaC18H31N7O2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N2CCNC(=O)C2(C)C)CC1
InChIInChI=1S/C18H31N7O2/c1-14-6-10-23(11-7-14)13-15-20-21-22-25(15)9-4-5-16(26)24-12-8-19-17(27)18(24,2)3/h14H,4-13H2,1-3H3,(H,19,27)
InChIKeyPQIPVAUPEHLLDO-UHFFFAOYSA-N
XLogP0.42
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one (CID 28783365) is 3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one is CC1CCN(Cc2nnnn2CCCC(=O)N2CCNC(=O)C2(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one?
The InChIKey is PQIPVAUPEHLLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O2/c1-14-6-10-23(11-7-14)13-15-20-21-22-25(15)9-4-5-16(26)24-12-8-19-17(27)18(24,2)3/h14H,4-13H2,1-3H3,(H,19,27).
What are the key properties of 3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one?
3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one has a molecular weight of 377.49 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanoyl]piperazin-2-one is sourced from PubChem (CID 28783365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).