(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

C36H30N2O4 — CID 98090258

IUPAC(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
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C5=C(c6ccccc6)C[C@@H]6C(=O)N(c7cccc(C)c7)C(=O)[C@H]6[C@H]54)[C@H]3C2=O)c1
InChIInChI=1S/C36H30N2O4/c1-19-8-6-12-22(16-19)37-33(39)27-18-26(21-10-4-3-5-11-21)28-24-14-15-25(29(28)32(27)36(37)42)31-30(24)34(40)38(35(31)41)23-13-7-9-20(2)17-23/h3-17,24-25,27,29-32H,18H2,1-2H3/t24-,25-,27-,29-,30+,31+,32+/m0/s1
InChIKeyPPUJEWTYWXIIKD-CRGVRQIVSA-N
MW554.65 g/mol
LogP5.50
Rot. Bonds3

About (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

(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 (PubChem CID 98090258) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98090258
Molecular FormulaC36H30N2O4
Molecular Weight554.65 g/mol
Exact Mass554.22
IUPAC Name(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
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C5=C(c6ccccc6)C[C@@H]6C(=O)N(c7cccc(C)c7)C(=O)[C@H]6[C@H]54)[C@H]3C2=O)c1
InChIInChI=1S/C36H30N2O4/c1-19-8-6-12-22(16-19)37-33(39)27-18-26(21-10-4-3-5-11-21)28-24-14-15-25(29(28)32(27)36(37)42)31-30(24)34(40)38(35(31)41)23-13-7-9-20(2)17-23/h3-17,24-25,27,29-32H,18H2,1-2H3/t24-,25-,27-,29-,30+,31+,32+/m0/s1
InChIKeyPPUJEWTYWXIIKD-CRGVRQIVSA-N
XLogP5.50
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.50
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,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 with MolForge

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Related Compounds

(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
(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,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,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,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
(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11890781
(1R,2S,6S,7R)-4-(3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98048452
(1S,2S,6S,7S,8R,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione
CID 98553702
(1S,2S,6R,7S,8S,10S)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-ene-3,5,11-trione
CID 124785091
2-(3,5-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2925171

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C5=C(c6ccccc6)C[C@@H]6C(=O)N(c7cccc(C)c7)C(=O)[C@H]6[C@H]54)[C@H]3C2=O)c1.
What is the InChIKey of (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?
The InChIKey is PPUJEWTYWXIIKD-CRGVRQIVSA-N. The full InChI is InChI=1S/C36H30N2O4/c1-19-8-6-12-22(16-19)37-33(39)27-18-26(21-10-4-3-5-11-21)28-24-14-15-25(29(28)32(27)36(37)42)31-30(24)34(40)38(35(31)41)23-13-7-9-20(2)17-23/h3-17,24-25,27,29-32H,18H2,1-2H3/t24-,25-,27-,29-,30+,31+,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 554.65 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98090258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).