1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine

C39H87N9OS — CID 157410523

IUPAC1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine
SMILESCN1CCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCNCC1.CN1CCNCC1.CN1CCOCC1.CN1CCSCC1
InChIInChI=1S/C7H15N.C6H14N2.C6H13N.C5H12N2.C5H11NO.C5H11NS.C5H11N/c1-8-6-4-2-3-5-7-8;1-8-5-2-3-7-4-6-8;1-7-5-3-2-4-6-7;1-7-4-2-6-3-5-7;2*1-6-2-4-7-5-3-6;1-6-4-2-3-5-6/h2-7H2,1H3;7H,2-6H2,1H3;2-6H2,1H3;6H,2-5H2,1H3;2*2-5H2,1H3;2-5H2,1H3
InChIKeyBOFQNRSEFISESY-UHFFFAOYSA-N
MW730.25 g/mol
LogP3.35
Rot. Bonds

About 1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine

1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine (PubChem CID 157410523) has the molecular formula C39H87N9OS and a molecular weight of 730.25 g/mol. Its IUPAC name is 1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine.

Molecular Properties

Compound Name1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine
PubChem CID157410523
Molecular FormulaC39H87N9OS
Molecular Weight730.25 g/mol
Exact Mass729.68
IUPAC Name1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine
SMILESCN1CCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCNCC1.CN1CCNCC1.CN1CCOCC1.CN1CCSCC1
InChIInChI=1S/C7H15N.C6H14N2.C6H13N.C5H12N2.C5H11NO.C5H11NS.C5H11N/c1-8-6-4-2-3-5-7-8;1-8-5-2-3-7-4-6-8;1-7-5-3-2-4-6-7;1-7-4-2-6-3-5-7;2*1-6-2-4-7-5-3-6;1-6-4-2-3-5-6/h2-7H2,1H3;7H,2-6H2,1H3;2-6H2,1H3;6H,2-5H2,1H3;2*2-5H2,1H3;2-5H2,1H3
InChIKeyBOFQNRSEFISESY-UHFFFAOYSA-N
XLogP3.35
TPSA55.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.25
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

1,4-dimethylpiperazine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylthiomorpholine
CID 159858771
4-methylmorpholine;4-methyl-1,4-oxazepane;1-methylpyrrolidine;bis(4-methylthiomorpholine)
CID 165009965
ethane;4-methylmorpholine;1-methylpiperazine
CID 143410242
5,11-dimethyl-1-oxa-5,8,11-triazacyclotetradecane
CID 20610192
1-methyl-1,4-diazepane
CID 161378839
1,4-dimethylpiperazine;methane;1-methylpiperazine;bis(1-methylpiperidine)
CID 160957043
1-methylpiperazine;bis(piperidine);pyrrolidine
CID 164970111
cyclopropane;1-methylpiperazine
CID 166166790
1,4-dimethylpiperazine;methanamine;4-methylmorpholine;1-methylpiperidine;1-methylpyrrolidine
CID 158044460
4-methylmorpholine;bis(1-methylpiperidine);4-methyl-1,4-thiazinane 1,1-dioxide;4-methyl-1,4-thiazinane 1-oxide;4-methylthiomorpholine
CID 158349393
1-methylpiperazine;piperazine;piperidine;pyrrolidine
CID 158850243
1,6-dimethyl-1,6,11,16-tetrazacycloicosane
CID 22113785

Frequently Asked Questions

What is the IUPAC name of 1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine?
The IUPAC name of 1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine (CID 157410523) is 1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine.
What is the SMILES notation for 1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine?
The canonical SMILES for 1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine is CN1CCCC1.CN1CCCCC1.CN1CCCCCC1.CN1CCCNCC1.CN1CCNCC1.CN1CCOCC1.CN1CCSCC1.
What is the InChIKey of 1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine?
The InChIKey is BOFQNRSEFISESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.C6H14N2.C6H13N.C5H12N2.C5H11NO.C5H11NS.C5H11N/c1-8-6-4-2-3-5-7-8;1-8-5-2-3-7-4-6-8;1-7-5-3-2-4-6-7;1-7-4-2-6-3-5-7;2*1-6-2-4-7-5-3-6;1-6-4-2-3-5-6/h2-7H2,1H3;7H,2-6H2,1H3;2-6H2,1H3;6H,2-5H2,1H3;2*2-5H2,1H3;2-5H2,1H3.
What are the key properties of 1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine?
1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine has a molecular weight of 730.25 g/mol, XLogP of 3.35, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylazepane;1-methyl-1,4-diazepane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;1-methylpyrrolidine;4-methylthiomorpholine is sourced from PubChem (CID 157410523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).