(2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione

C21H36N2O2 — CID 101105682

IUPAC(2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione
SMILESC[C@H](CC(=C)[C@H](C)[C@@H](C)C(=O)N1CCCCC1)C(=O)N2CCCCC2
InChIInChI=1S/C21H36N2O2/c1-16(15-17(2)20(24)22-11-7-5-8-12-22)18(3)19(4)21(25)23-13-9-6-10-14-23/h17-19H,1,5-15H2,2-4H3/t17-,18+,19-/m1/s1
InChIKeyAZLUBQXXNLMSEH-CEXWTWQISA-N
MW348.50 g/mol
LogP3.90
Rot. Bonds6

About (2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione

(2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione (PubChem CID 101105682) has the molecular formula C21H36N2O2 and a molecular weight of 348.50 g/mol. Its IUPAC name is (2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione.

Molecular Properties

Compound Name(2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione
PubChem CID101105682
Molecular FormulaC21H36N2O2
Molecular Weight348.50 g/mol
Exact Mass348.28
IUPAC Name(2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione
SMILESC[C@H](CC(=C)[C@H](C)[C@@H](C)C(=O)N1CCCCC1)C(=O)N2CCCCC2
InChIInChI=1S/C21H36N2O2/c1-16(15-17(2)20(24)22-11-7-5-8-12-22)18(3)19(4)21(25)23-13-9-6-10-14-23/h17-19H,1,5-15H2,2-4H3/t17-,18+,19-/m1/s1
InChIKeyAZLUBQXXNLMSEH-CEXWTWQISA-N
XLogP3.90
TPSA40.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity476

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione
CID 11451020
3-[1-[2-(Cyclohexen-1-yl)acetyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 26324048
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)hexane-1,6-dione
CID 66794251
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione
CID 66794958
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione
CID 66795195
(3R)-2,2,3-trimethyl-4-methylidene-1,7-dimorpholin-4-ylheptane-1,7-dione
CID 70027143
3-But-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one
CID 90698577
1-[4-(3-Methylidenecyclohexanecarbonyl)piperazin-1-yl]ethanone
CID 90858350
(4-Methylidenecyclohexyl)-(4-methylpiperazin-1-yl)methanone
CID 91350322
1-(4-Ethylpiperidin-1-yl)-5-(1-propanoylpiperidin-3-yl)hexan-1-one
CID 130328606
5-(1-Acetylpiperidin-3-yl)-2-methyl-1-(3-propan-2-ylpiperidin-1-yl)hexan-1-one
CID 138478863
2-Methyl-5-[1-(3-methylbutanoyl)piperidin-4-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one
CID 138630880

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione?
The IUPAC name of (2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione (CID 101105682) is (2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione.
What is the SMILES notation for (2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione?
The canonical SMILES for (2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione is C[C@H](CC(=C)[C@H](C)[C@@H](C)C(=O)N1CCCCC1)C(=O)N2CCCCC2.
What is the InChIKey of (2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione?
The InChIKey is AZLUBQXXNLMSEH-CEXWTWQISA-N. The full InChI is InChI=1S/C21H36N2O2/c1-16(15-17(2)20(24)22-11-7-5-8-12-22)18(3)19(4)21(25)23-13-9-6-10-14-23/h17-19H,1,5-15H2,2-4H3/t17-,18+,19-/m1/s1.
What are the key properties of (2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione?
(2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione has a molecular weight of 348.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-2,3,6-trimethyl-4-methylidene-1,7-di(piperidin-1-yl)heptane-1,7-dione is sourced from PubChem (CID 101105682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).