4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

C38H34N4O4 — CID 3922692

IUPAC4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCc1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3N3C(c4ccc(C)cc4)C4C(=O)N(Cc5ccccc5)C(=O)C4N23)cc1
InChIInChI=1S/C38H34N4O4/c1-23-13-17-27(18-14-23)31-29-33(37(45)39(35(29)43)21-25-9-5-3-6-10-25)42-32(28-19-15-24(2)16-20-28)30-34(41(31)42)38(46)40(36(30)44)22-26-11-7-4-8-12-26/h3-20,29-34H,21-22H2,1-2H3
InChIKeyBNLKRYCUXBCYRU-UHFFFAOYSA-N
MW610.71 g/mol
LogP4.74
Rot. Bonds6

About 4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 3922692) has the molecular formula C38H34N4O4 and a molecular weight of 610.71 g/mol. Its IUPAC name is 4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

Compound Name4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
PubChem CID3922692
Molecular FormulaC38H34N4O4
Molecular Weight610.71 g/mol
Exact Mass610.26
IUPAC Name4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILESCc1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3N3C(c4ccc(C)cc4)C4C(=O)N(Cc5ccccc5)C(=O)C4N23)cc1
InChIInChI=1S/C38H34N4O4/c1-23-13-17-27(18-14-23)31-29-33(37(45)39(35(29)43)21-25-9-5-3-6-10-25)42-32(28-19-15-24(2)16-20-28)30-34(41(31)42)38(46)40(36(30)44)22-26-11-7-4-8-12-26/h3-20,29-34H,21-22H2,1-2H3
InChIKeyBNLKRYCUXBCYRU-UHFFFAOYSA-N
XLogP4.74
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.71
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone with MolForge

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Related Compounds

4,11-diethyl-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 2945966
1-benzyl-3-hydroxy-4-(4-methylphenyl)azetidin-2-one
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(1R,3aS,6aR)-5-benzyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99724020
4,11-dibenzyl-10-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 126590033
(1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27039294
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
(3R,3aS,6aR)-5-benzyl-3-(2-hydroxyphenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 57387837
(3S,3aS,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711225
(3S,3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 987210
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
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CID 98176114

Frequently Asked Questions

What is the IUPAC name of 4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The IUPAC name of 4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 3922692) is 4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.
What is the SMILES notation for 4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The canonical SMILES for 4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is Cc1ccc(C2C3C(=O)N(Cc4ccccc4)C(=O)C3N3C(c4ccc(C)cc4)C4C(=O)N(Cc5ccccc5)C(=O)C4N23)cc1.
What is the InChIKey of 4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
The InChIKey is BNLKRYCUXBCYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O4/c1-23-13-17-27(18-14-23)31-29-33(37(45)39(35(29)43)21-25-9-5-3-6-10-25)42-32(28-19-15-24(2)16-20-28)30-34(41(31)42)38(46)40(36(30)44)22-26-11-7-4-8-12-26/h3-20,29-34H,21-22H2,1-2H3.
What are the key properties of 4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?
4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 610.71 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 3922692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).