(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H31NO2 — CID 26975003

IUPAC(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1C1CCCCCCCCCCC1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H31NO2/c23-20-18-15-12-13-16(14-15)19(18)21(24)22(20)17-10-8-6-4-2-1-3-5-7-9-11-17/h12-13,15-19H,1-11,14H2/t15-,16+,18-,19-/m0/s1
InChIKeyZVXZYLUIOPONDY-NBMJBFSESA-N
MW329.48 g/mol
LogP4.47
Rot. Bonds1

About (1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 26975003) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID26975003
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1C1CCCCCCCCCCC1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H31NO2/c23-20-18-15-12-13-16(14-15)19(18)21(24)22(20)17-10-8-6-4-2-1-3-5-7-9-11-17/h12-13,15-19H,1-11,14H2/t15-,16+,18-,19-/m0/s1
InChIKeyZVXZYLUIOPONDY-NBMJBFSESA-N
XLogP4.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98310907
(1R,2R,6R,7R)-4-cycloheptyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124784947
(1R,2S,6S,7R,8S,10S)-4-cyclohexyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98125027
(1S,2R,6S,7S,8R,10S)-4-cyclohexyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124723517
(1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104696
(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 18389642
(1S,2S,6S,7S)-4-cyclohexylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98091648
3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115003919
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1R,2S,6R,7R,8S,9S)-8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124765457
8,9-dibromo-4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3115519

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 26975003) is (1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1C1CCCCCCCCCCC1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZVXZYLUIOPONDY-NBMJBFSESA-N. The full InChI is InChI=1S/C21H31NO2/c23-20-18-15-12-13-16(14-15)19(18)21(24)22(20)17-10-8-6-4-2-1-3-5-7-9-11-17/h12-13,15-19H,1-11,14H2/t15-,16+,18-,19-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 329.48 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-cyclododecyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 26975003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).