(1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C19H24N2O3 — CID 98137740

IUPAC(1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESC[C@@H](C(=O)N1CCCCC1)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C19H24N2O3/c1-10(17(22)20-7-3-2-4-8-20)21-18(23)15-11-5-6-12(14-9-13(11)14)16(15)19(21)24/h5-6,10-16H,2-4,7-9H2,1H3/t10-,11+,12+,13+,14+,15-,16+/m0/s1
InChIKeyNFCZNHLXKGLFKM-ZDSWLMBUSA-N
MW328.41 g/mol
LogP1.44
Rot. Bonds2

About (1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 98137740) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID98137740
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESC[C@@H](C(=O)N1CCCCC1)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C19H24N2O3/c1-10(17(22)20-7-3-2-4-8-20)21-18(23)15-11-5-6-12(14-9-13(11)14)16(15)19(21)24/h5-6,10-16H,2-4,7-9H2,1H3/t10-,11+,12+,13+,14+,15-,16+/m0/s1
InChIKeyNFCZNHLXKGLFKM-ZDSWLMBUSA-N
XLogP1.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1S,2S,6R,7S,8S,10R)-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714851
(1R,2S,6S,7R,8S,10R)-4-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721774
4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18851895
(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98164549
(2R)-2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99984139
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid
CID 99941926
[(2R)-1-oxo-1-phenylpropan-2-yl] (2R)-2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 99719803
(2R)-N-(4-chlorophenyl)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124722243
2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(4-fluorophenyl)propanamide
CID 3828495
(2R)-N-(2,3-dichlorophenyl)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124717786
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 100807589
(4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 23197969

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 98137740) is (1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is C[C@@H](C(=O)N1CCCCC1)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is NFCZNHLXKGLFKM-ZDSWLMBUSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-10(17(22)20-7-3-2-4-8-20)21-18(23)15-11-5-6-12(14-9-13(11)14)16(15)19(21)24/h5-6,10-16H,2-4,7-9H2,1H3/t10-,11+,12+,13+,14+,15-,16+/m0/s1.
What are the key properties of (1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 328.41 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8S,10S)-4-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 98137740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).