(1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

C38H34N2O4 — CID 124822712

IUPAC(1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C5=C(c6ccccc6)C[C@H]6C(=O)N(c7ccc(C)c(C)c7)C(=O)[C@H]6[C@@H]54)[C@H]3C2=O)cc1C
InChIInChI=1S/C38H34N2O4/c1-19-10-12-24(16-21(19)3)39-35(41)29-18-28(23-8-6-5-7-9-23)30-26-14-15-27(31(30)34(29)38(39)44)33-32(26)36(42)40(37(33)43)25-13-11-20(2)22(4)17-25/h5-17,26-27,29,31-34H,18H2,1-4H3/t26-,27-,29-,31-,32-,33+,34-/m1/s1
InChIKeyZOWUCCIABGWVCI-ZJIIRUDOSA-N
MW582.70 g/mol
LogP6.12
Rot. Bonds3

About (1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

(1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (PubChem CID 124822712) has the molecular formula C38H34N2O4 and a molecular weight of 582.70 g/mol. Its IUPAC name is (1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.

Molecular Properties

Compound Name(1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
PubChem CID124822712
Molecular FormulaC38H34N2O4
Molecular Weight582.70 g/mol
Exact Mass582.25
IUPAC Name(1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C5=C(c6ccccc6)C[C@H]6C(=O)N(c7ccc(C)c(C)c7)C(=O)[C@H]6[C@@H]54)[C@H]3C2=O)cc1C
InChIInChI=1S/C38H34N2O4/c1-19-10-12-24(16-21(19)3)39-35(41)29-18-28(23-8-6-5-7-9-23)30-26-14-15-27(31(30)34(29)38(39)44)33-32(26)36(42)40(37(33)43)25-13-11-20(2)22(4)17-25/h5-17,26-27,29,31-34H,18H2,1-4H3/t26-,27-,29-,31-,32-,33+,34-/m1/s1
InChIKeyZOWUCCIABGWVCI-ZJIIRUDOSA-N
XLogP6.12
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 56.12
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 (1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone with MolForge

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Related Compounds

(1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 124719411
(1S,2R,3S,7S,11R,12R,16R)-5,14-bis(3-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 98090258
(1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 98050390
5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 3607857
(1R,2R,3S,7S,11R,12R,16S)-5,14-bis(4-methoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 99734377
(1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 99723793
(1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3-nitrophenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 124724162
(1R,2S,6S,7R)-10-cyclohexylidene-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306323
(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,2S,6S,7S)-4-(3,4-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541696
(1S,8R,9S,13S)-11-(3,4-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 6582131

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The IUPAC name of (1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (CID 124822712) is (1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.
What is the SMILES notation for (1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The canonical SMILES for (1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C5=C(c6ccccc6)C[C@H]6C(=O)N(c7ccc(C)c(C)c7)C(=O)[C@H]6[C@@H]54)[C@H]3C2=O)cc1C.
What is the InChIKey of (1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The InChIKey is ZOWUCCIABGWVCI-ZJIIRUDOSA-N. The full InChI is InChI=1S/C38H34N2O4/c1-19-10-12-24(16-21(19)3)39-35(41)29-18-28(23-8-6-5-7-9-23)30-26-14-15-27(31(30)34(29)38(39)44)33-32(26)36(42)40(37(33)43)25-13-11-20(2)22(4)17-25/h5-17,26-27,29,31-34H,18H2,1-4H3/t26-,27-,29-,31-,32-,33+,34-/m1/s1.
What are the key properties of (1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
(1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone has a molecular weight of 582.70 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is sourced from PubChem (CID 124822712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).