(1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C23H24N2O3 — CID 124724620

IUPAC(1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1)N1CCCCC1
InChIInChI=1S/C23H24N2O3/c26-21(24-10-2-1-3-11-24)13-4-6-14(7-5-13)25-22(27)19-15-8-9-16(18-12-17(15)18)20(19)23(25)28/h4-9,15-20H,1-3,10-12H2/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyZMTXTZVBIWXYBD-RPZLJYRGSA-N
MW376.46 g/mol
LogP2.87
Rot. Bonds2

About (1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124724620) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124724620
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1)N1CCCCC1
InChIInChI=1S/C23H24N2O3/c26-21(24-10-2-1-3-11-24)13-4-6-14(7-5-13)25-22(27)19-15-8-9-16(18-12-17(15)18)20(19)23(25)28/h4-9,15-20H,1-3,10-12H2/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyZMTXTZVBIWXYBD-RPZLJYRGSA-N
XLogP2.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.87
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 (1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1S,2R,6S,7R,8S,10S)-4-[4-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98284527
(1R,2S,6R,7R,8S,10S)-4-[3-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98278112
(1S,2R,6S,7S,8R,10R)-4-[3-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720185
(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98339227
methyl 4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124752154
(1S,2S,6R,7R)-4-(4-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 176618324
(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124718747
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
(1R,2S,6R,7R)-4-[4-(4-methylpiperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375629
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124724620) is (1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1)N1CCCCC1.
What is the InChIKey of (1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is ZMTXTZVBIWXYBD-RPZLJYRGSA-N. The full InChI is InChI=1S/C23H24N2O3/c26-21(24-10-2-1-3-11-24)13-4-6-14(7-5-13)25-22(27)19-15-8-9-16(18-12-17(15)18)20(19)23(25)28/h4-9,15-20H,1-3,10-12H2/t15-,16-,17-,18-,19-,20+/m0/s1.
What are the key properties of (1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 376.46 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8R,10R)-4-[4-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124724620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).