4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C30H30N2O3 — CID 154849567

IUPAC4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C30H30N2O3/c33-28(31-15-13-20(14-16-31)19-9-5-2-6-10-19)27-23-21-11-12-22(24(23)27)26-25(21)29(34)32(30(26)35)17-18-7-3-1-4-8-18/h1-12,20-27H,13-17H2
InChIKeyJWJUQJBLHDGFHR-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.87
Rot. Bonds4

About 4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 154849567) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID154849567
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C(C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C30H30N2O3/c33-28(31-15-13-20(14-16-31)19-9-5-2-6-10-19)27-23-21-11-12-22(24(23)27)26-25(21)29(34)32(30(26)35)17-18-7-3-1-4-8-18/h1-12,20-27H,13-17H2
InChIKeyJWJUQJBLHDGFHR-UHFFFAOYSA-N
XLogP3.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.87
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'}

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Related Compounds

(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
CID 124708672
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-(4-phenylpiperidin-1-yl)methanone
CID 136583837
(1R,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893052
(3aS,4R,5S,7aS)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477375
2-phenyl-1-[2-(4-phenylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 47721714
(1-methylpiperidin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 91806523
(4R,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 56641085
(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 56641091

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 154849567) is 4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C(C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is JWJUQJBLHDGFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c33-28(31-15-13-20(14-16-31)19-9-5-2-6-10-19)27-23-21-11-12-22(24(23)27)26-25(21)29(34)32(30(26)35)17-18-7-3-1-4-8-18/h1-12,20-27H,13-17H2.
What are the key properties of 4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 466.58 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-9-(4-phenylpiperidine-1-carbonyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 154849567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).