1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine

C46H98N8OS — CID 158707583

IUPAC1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine
SMILESCC(C)N1CC2CC1CN2.CC(C)N1CCCCC1.CC(C)N1CCCCCC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCSCC1
InChIInChI=1S/C9H19N.C8H16N2.C8H17N.C7H16N2.C7H15NO.C7H15NS/c1-9(2)10-7-5-3-4-6-8-10;1-6(2)10-5-7-3-8(10)4-9-7;1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;2*1-7(2)8-3-5-9-6-4-8/h9H,3-8H2,1-2H3;6-9H,3-5H2,1-2H3;8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3
InChIKeyIIHRTNOGTKRHLI-UHFFFAOYSA-N
MW811.41 g/mol
LogP7.06
Rot. Bonds6

About 1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine

1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine (PubChem CID 158707583) has the molecular formula C46H98N8OS and a molecular weight of 811.41 g/mol. Its IUPAC name is 1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine.

Molecular Properties

Compound Name1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine
PubChem CID158707583
Molecular FormulaC46H98N8OS
Molecular Weight811.41 g/mol
Exact Mass810.76
IUPAC Name1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine
SMILESCC(C)N1CC2CC1CN2.CC(C)N1CCCCC1.CC(C)N1CCCCCC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCSCC1
InChIInChI=1S/C9H19N.C8H16N2.C8H17N.C7H16N2.C7H15NO.C7H15NS/c1-9(2)10-7-5-3-4-6-8-10;1-6(2)10-5-7-3-8(10)4-9-7;1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;2*1-7(2)8-3-5-9-6-4-8/h9H,3-8H2,1-2H3;6-9H,3-5H2,1-2H3;8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3
InChIKeyIIHRTNOGTKRHLI-UHFFFAOYSA-N
XLogP7.06
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.41
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine?
The IUPAC name of 1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine (CID 158707583) is 1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine.
What is the SMILES notation for 1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine?
The canonical SMILES for 1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine is CC(C)N1CC2CC1CN2.CC(C)N1CCCCC1.CC(C)N1CCCCCC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCSCC1.
What is the InChIKey of 1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine?
The InChIKey is IIHRTNOGTKRHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C8H16N2.C8H17N.C7H16N2.C7H15NO.C7H15NS/c1-9(2)10-7-5-3-4-6-8-10;1-6(2)10-5-7-3-8(10)4-9-7;1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;2*1-7(2)8-3-5-9-6-4-8/h9H,3-8H2,1-2H3;6-9H,3-5H2,1-2H3;8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3.
What are the key properties of 1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine?
1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine has a molecular weight of 811.41 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylazepane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine is sourced from PubChem (CID 158707583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).