1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one

C18H32N6O2 — CID 45180139

IUPAC1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one
SMILESCOCC1CCN(C(=O)CCCn2nnnc2CN2CCC(C)CC2)C1
InChIInChI=1S/C18H32N6O2/c1-15-5-9-22(10-6-15)13-17-19-20-21-24(17)8-3-4-18(25)23-11-7-16(12-23)14-26-2/h15-16H,3-14H2,1-2H3
InChIKeyDRWIFROZCFJFQM-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.18
Rot. Bonds8

About 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one

1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one (PubChem CID 45180139) has the molecular formula C18H32N6O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one
PubChem CID45180139
Molecular FormulaC18H32N6O2
Molecular Weight364.49 g/mol
Exact Mass364.26
IUPAC Name1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one
SMILESCOCC1CCN(C(=O)CCCn2nnnc2CN2CCC(C)CC2)C1
InChIInChI=1S/C18H32N6O2/c1-15-5-9-22(10-6-15)13-17-19-20-21-24(17)8-3-4-18(25)23-11-7-16(12-23)14-26-2/h15-16H,3-14H2,1-2H3
InChIKeyDRWIFROZCFJFQM-UHFFFAOYSA-N
XLogP1.18
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one (CID 45180139) is 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one is COCC1CCN(C(=O)CCCn2nnnc2CN2CCC(C)CC2)C1.
What is the InChIKey of 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
The InChIKey is DRWIFROZCFJFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2/c1-15-5-9-22(10-6-15)13-17-19-20-21-24(17)8-3-4-18(25)23-11-7-16(12-23)14-26-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one has a molecular weight of 364.49 g/mol, XLogP of 1.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 45180139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).