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

C22H24N2O3 — CID 124762944

IUPAC(1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C(=O)N1c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C22H24N2O3/c25-21-19-15-5-6-16(18-11-17(15)18)20(19)22(26)24(21)14-3-1-13(2-4-14)12-23-7-9-27-10-8-23/h1-6,15-20H,7-12H2/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyJDDJRVAFESPPHC-RPZLJYRGSA-N
MW364.45 g/mol
LogP2.08
Rot. Bonds3

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

(1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124762944) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124762944
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C(=O)N1c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C22H24N2O3/c25-21-19-15-5-6-16(18-11-17(15)18)20(19)22(26)24(21)14-3-1-13(2-4-14)12-23-7-9-27-10-8-23/h1-6,15-20H,7-12H2/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyJDDJRVAFESPPHC-RPZLJYRGSA-N
XLogP2.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)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,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
(1S,2S,6R,7R)-4-(4-hydroxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 176618324
(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072338
(1R,2R,6R,7R,8S,10R)-4-(3,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99723681
(1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714478
4-[4-(4-chlorophenyl)sulfanylphenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 5024975
(1R,2S,6S,7S,8S,10S)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 7008639
(1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763894
4-[4-[3-(3,4-dichlorophenyl)-3-oxopropyl]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 170153658
(1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99732135
(1S,2S,6R,7S,8R,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124731673
(1R,2R,6R,7R,8S,10R)-4-(1,3-benzodioxol-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99721084

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124762944) is (1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C(=O)N1c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of (1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is JDDJRVAFESPPHC-RPZLJYRGSA-N. The full InChI is InChI=1S/C22H24N2O3/c25-21-19-15-5-6-16(18-11-17(15)18)20(19)22(26)24(21)14-3-1-13(2-4-14)12-23-7-9-27-10-8-23/h1-6,15-20H,7-12H2/t15-,16-,17-,18-,19-,20+/m0/s1.
What are the key properties of (1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 364.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8R,10R)-4-[4-(morpholin-4-ylmethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124762944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).