(1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one

C24H42N2O — CID 11047010

IUPAC(1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one
SMILESCCCCCCN1CC[C@H]2[C@H]3C=C(C)[C@H](N(CCCCCC)C3=O)[C@@]2(C)C1
InChIInChI=1S/C24H42N2O/c1-5-7-9-11-14-25-16-13-21-20-17-19(3)22(24(21,4)18-25)26(23(20)27)15-12-10-8-6-2/h17,20-22H,5-16,18H2,1-4H3/t20-,21+,22+,24+/m1/s1
InChIKeyLRIBJJPISBLTAG-VCHRRKICSA-N
MW374.61 g/mol
LogP5.26
Rot. Bonds10

About (1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one

(1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one (PubChem CID 11047010) has the molecular formula C24H42N2O and a molecular weight of 374.61 g/mol. Its IUPAC name is (1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one.

Molecular Properties

Compound Name(1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one
PubChem CID11047010
Molecular FormulaC24H42N2O
Molecular Weight374.61 g/mol
Exact Mass374.33
IUPAC Name(1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one
SMILESCCCCCCN1CC[C@H]2[C@H]3C=C(C)[C@H](N(CCCCCC)C3=O)[C@@]2(C)C1
InChIInChI=1S/C24H42N2O/c1-5-7-9-11-14-25-16-13-21-20-17-19(3)22(24(21,4)18-25)26(23(20)27)15-12-10-8-6-2/h17,20-22H,5-16,18H2,1-4H3/t20-,21+,22+,24+/m1/s1
InChIKeyLRIBJJPISBLTAG-VCHRRKICSA-N
XLogP5.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one with MolForge

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Related Compounds

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CID 16190328
(4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(1-methylpiperidin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56899599
3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29258444
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)hexane-1,6-dione
CID 66794251
1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione
CID 66794451
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CID 66794958
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CID 66795195
2-Methyl-1-[9-[[1-(4-propan-2-ylcyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one
CID 172096376
9-Methyl-9-azatricyclo[6.2.2.01,6]dodec-6-en-10-one
CID 12465847
9-Methyl-9-azatricyclo[6.2.2.01,6]dodec-5-en-10-one
CID 12465878
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CID 28357819
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CID 42700398

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one?
The IUPAC name of (1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one (CID 11047010) is (1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one.
What is the SMILES notation for (1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one?
The canonical SMILES for (1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one is CCCCCCN1CC[C@H]2[C@H]3C=C(C)[C@H](N(CCCCCC)C3=O)[C@@]2(C)C1.
What is the InChIKey of (1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one?
The InChIKey is LRIBJJPISBLTAG-VCHRRKICSA-N. The full InChI is InChI=1S/C24H42N2O/c1-5-7-9-11-14-25-16-13-21-20-17-19(3)22(24(21,4)18-25)26(23(20)27)15-12-10-8-6-2/h17,20-22H,5-16,18H2,1-4H3/t20-,21+,22+,24+/m1/s1.
What are the key properties of (1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one?
(1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one has a molecular weight of 374.61 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one is sourced from PubChem (CID 11047010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).