(5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one

C94H182N6O7 — CID 158631902

IUPAC(5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one
SMILESCCC(=O)CCCCN1CCC(C(C)C)CC1.CCC(=O)CCCN1CCC(C(C)C)CC1.CCC(=O)CCCOCCN1CCC(C(C)C)CC1.CCCC(=O)CCCN1CCC(C(C)C)CC1.CCC[C@@H](C)C(=O)CCCN1CCC(C(C)C)CC1.CCC[C@H](C)C(=O)CCCN1CCC(C(C)C)CC1
InChIInChI=1S/2C17H33NO.C16H31NO2.2C15H29NO.C14H27NO/c2*1-5-7-15(4)17(19)8-6-11-18-12-9-16(10-13-18)14(2)3;1-4-16(18)6-5-12-19-13-11-17-9-7-15(8-10-17)14(2)3;1-4-15(17)7-5-6-10-16-11-8-14(9-12-16)13(2)3;1-4-6-15(17)7-5-10-16-11-8-14(9-12-16)13(2)3;1-4-14(16)6-5-9-15-10-7-13(8-11-15)12(2)3/h2*14-16H,5-13H2,1-4H3;14-15H,4-13H2,1-3H3;2*13-14H,4-12H2,1-3H3;12-13H,4-11H2,1-3H3/t2*15-;;;;/m10..../s1
InChIKeyHZHLRWVQMVTAPM-SDQYGQRDSA-N
MW1508.52 g/mol
LogP21.53
Rot. Bonds45

About (5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one

(5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one (PubChem CID 158631902) has the molecular formula C94H182N6O7 and a molecular weight of 1508.52 g/mol. Its IUPAC name is (5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one.

Molecular Properties

Compound Name(5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one
PubChem CID158631902
Molecular FormulaC94H182N6O7
Molecular Weight1508.52 g/mol
Exact Mass1507.41
IUPAC Name(5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one
SMILESCCC(=O)CCCCN1CCC(C(C)C)CC1.CCC(=O)CCCN1CCC(C(C)C)CC1.CCC(=O)CCCOCCN1CCC(C(C)C)CC1.CCCC(=O)CCCN1CCC(C(C)C)CC1.CCC[C@@H](C)C(=O)CCCN1CCC(C(C)C)CC1.CCC[C@H](C)C(=O)CCCN1CCC(C(C)C)CC1
InChIInChI=1S/2C17H33NO.C16H31NO2.2C15H29NO.C14H27NO/c2*1-5-7-15(4)17(19)8-6-11-18-12-9-16(10-13-18)14(2)3;1-4-16(18)6-5-12-19-13-11-17-9-7-15(8-10-17)14(2)3;1-4-15(17)7-5-6-10-16-11-8-14(9-12-16)13(2)3;1-4-6-15(17)7-5-10-16-11-8-14(9-12-16)13(2)3;1-4-14(16)6-5-9-15-10-7-13(8-11-15)12(2)3/h2*14-16H,5-13H2,1-4H3;14-15H,4-13H2,1-3H3;2*13-14H,4-12H2,1-3H3;12-13H,4-11H2,1-3H3/t2*15-;;;;/m10..../s1
InChIKeyHZHLRWVQMVTAPM-SDQYGQRDSA-N
XLogP21.53
TPSA131.09 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds45
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001508.52
LogP ≤ 521.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one?
The IUPAC name of (5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one (CID 158631902) is (5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one.
What is the SMILES notation for (5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one?
The canonical SMILES for (5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one is CCC(=O)CCCCN1CCC(C(C)C)CC1.CCC(=O)CCCN1CCC(C(C)C)CC1.CCC(=O)CCCOCCN1CCC(C(C)C)CC1.CCCC(=O)CCCN1CCC(C(C)C)CC1.CCC[C@@H](C)C(=O)CCCN1CCC(C(C)C)CC1.CCC[C@H](C)C(=O)CCCN1CCC(C(C)C)CC1.
What is the InChIKey of (5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one?
The InChIKey is HZHLRWVQMVTAPM-SDQYGQRDSA-N. The full InChI is InChI=1S/2C17H33NO.C16H31NO2.2C15H29NO.C14H27NO/c2*1-5-7-15(4)17(19)8-6-11-18-12-9-16(10-13-18)14(2)3;1-4-16(18)6-5-12-19-13-11-17-9-7-15(8-10-17)14(2)3;1-4-15(17)7-5-6-10-16-11-8-14(9-12-16)13(2)3;1-4-6-15(17)7-5-10-16-11-8-14(9-12-16)13(2)3;1-4-14(16)6-5-9-15-10-7-13(8-11-15)12(2)3/h2*14-16H,5-13H2,1-4H3;14-15H,4-13H2,1-3H3;2*13-14H,4-12H2,1-3H3;12-13H,4-11H2,1-3H3/t2*15-;;;;/m10..../s1.
What are the key properties of (5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one?
(5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one has a molecular weight of 1508.52 g/mol, XLogP of 21.53, 45 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;(5R)-5-methyl-1-(4-propan-2-ylpiperidin-1-yl)octan-4-one;6-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]hexan-3-one;1-(4-propan-2-ylpiperidin-1-yl)heptan-4-one;7-(4-propan-2-ylpiperidin-1-yl)heptan-3-one;6-(4-propan-2-ylpiperidin-1-yl)hexan-3-one is sourced from PubChem (CID 158631902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).