(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

C36H30N2O6 — CID 99734377

IUPAC(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
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C5=C(c6ccccc6)C[C@@H]6C(=O)N(c7ccc(OC)cc7)C(=O)[C@H]6[C@H]54)[C@H]3C2=O)cc1
InChIInChI=1S/C36H30N2O6/c1-43-22-12-8-20(9-13-22)37-33(39)27-18-26(19-6-4-3-5-7-19)28-24-16-17-25(29(28)32(27)36(37)42)31-30(24)34(40)38(35(31)41)21-10-14-23(44-2)15-11-21/h3-17,24-25,27,29-32H,18H2,1-2H3/t24-,25+,27-,29-,30+,31-,32+/m0/s1
InChIKeyZROUANUJFOYOMA-CUWKOBCOSA-N
MW586.64 g/mol
LogP4.90
Rot. Bonds5

About (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

(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 (PubChem CID 99734377) has the molecular formula C36H30N2O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99734377
Molecular FormulaC36H30N2O6
Molecular Weight586.64 g/mol
Exact Mass586.21
IUPAC Name(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
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C5=C(c6ccccc6)C[C@@H]6C(=O)N(c7ccc(OC)cc7)C(=O)[C@H]6[C@H]54)[C@H]3C2=O)cc1
InChIInChI=1S/C36H30N2O6/c1-43-22-12-8-20(9-13-22)37-33(39)27-18-26(19-6-4-3-5-7-19)28-24-16-17-25(29(28)32(27)36(37)42)31-30(24)34(40)38(35(31)41)21-10-14-23(44-2)15-11-21/h3-17,24-25,27,29-32H,18H2,1-2H3/t24-,25+,27-,29-,30+,31-,32+/m0/s1
InChIKeyZROUANUJFOYOMA-CUWKOBCOSA-N
XLogP4.90
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(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
(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
(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
(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
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
(1R,2S,6R,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98171836
(3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126085929
(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541211
(1R,2S,6S,7R)-10-cyclohexylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306322

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C5=C(c6ccccc6)C[C@@H]6C(=O)N(c7ccc(OC)cc7)C(=O)[C@H]6[C@H]54)[C@H]3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is ZROUANUJFOYOMA-CUWKOBCOSA-N. The full InChI is InChI=1S/C36H30N2O6/c1-43-22-12-8-20(9-13-22)37-33(39)27-18-26(19-6-4-3-5-7-19)28-24-16-17-25(29(28)32(27)36(37)42)31-30(24)34(40)38(35(31)41)21-10-14-23(44-2)15-11-21/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 (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?
(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 has a molecular weight of 586.64 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99734377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).