phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C35H30N2O6 — CID 163076921

IUPACphenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCC1=C(C(=O)Oc2ccccc2)C2(C)C3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
InChIInChI=1S/C35H30N2O6/c1-18-10-14-21(15-11-18)36-30(38)25-24-20(3)27(34(42)43-23-8-6-5-7-9-23)35(4,28(25)32(36)40)29-26(24)31(39)37(33(29)41)22-16-12-19(2)13-17-22/h5-17,24-26,28-29H,1-4H3/t24?,25-,26-,28-,29?,35?/m1/s1
InChIKeyRMMFFTSIBUPKGR-LGKUQQGWSA-N
MW574.63 g/mol
LogP4.79
Rot. Bonds4

About phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 163076921) has the molecular formula C35H30N2O6 and a molecular weight of 574.63 g/mol. Its IUPAC name is phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

Compound Namephenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
PubChem CID163076921
Molecular FormulaC35H30N2O6
Molecular Weight574.63 g/mol
Exact Mass574.21
IUPAC Namephenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCC1=C(C(=O)Oc2ccccc2)C2(C)C3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
InChIInChI=1S/C35H30N2O6/c1-18-10-14-21(15-11-18)36-30(38)25-24-20(3)27(34(42)43-23-8-6-5-7-9-23)35(4,28(25)32(36)40)29-26(24)31(39)37(33(29)41)22-16-12-19(2)13-17-22/h5-17,24-26,28-29H,1-4H3/t24?,25-,26-,28-,29?,35?/m1/s1
InChIKeyRMMFFTSIBUPKGR-LGKUQQGWSA-N
XLogP4.79
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate with MolForge

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Related Compounds

carbonylbis[(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)-3,1-phenylene] diacetate
CID 1149120
4,10-Bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 3114542
carbonylbis[(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)-4,1-phenylene] diacetate
CID 1369004
(15R,19R)-17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 40462329
Oxy-bis-N(p-phenylene)-4'-(carboxy)phtalimide
CID 363539
4-methylphenyl 1,3-dioxo-2-phenyl-2,3-dihydro-1H-isoindole-5-carboxylate
CID 4555108
(3S)-1-(4-fluorophenyl)-3-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione
CID 50915739
(3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione
CID 139259524
4-Acetylphenyl 1,3-dioxo-2-phenylisoindoline-5-carboxylate
CID 1326761
17-(4-Ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2872923
4-(15-Methyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl benzoate (non-preferred name)
CID 2905826
3,5-dimethylphenyl 3-(1,3-dioxo-5-phenyloctahydro-2H-isoindol-2-yl)benzoate
CID 3583138

Frequently Asked Questions

What is the IUPAC name of phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The IUPAC name of phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 163076921) is phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.
What is the SMILES notation for phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The canonical SMILES for phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CC1=C(C(=O)Oc2ccccc2)C2(C)C3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12.
What is the InChIKey of phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The InChIKey is RMMFFTSIBUPKGR-LGKUQQGWSA-N. The full InChI is InChI=1S/C35H30N2O6/c1-18-10-14-21(15-11-18)36-30(38)25-24-20(3)27(34(42)43-23-8-6-5-7-9-23)35(4,28(25)32(36)40)29-26(24)31(39)37(33(29)41)22-16-12-19(2)13-17-22/h5-17,24-26,28-29H,1-4H3/t24?,25-,26-,28-,29?,35?/m1/s1.
What are the key properties of phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 574.63 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (6R,8R,12S)-1,14-dimethyl-4,10-bis(4-methylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 163076921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).