(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

C34H24N4O8 — CID 124724162

IUPAC(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
SMILESO=C1[C@H]2[C@@H]3C=C[C@H](C4=C(c5ccccc5)C[C@H]5C(=O)N(c6cccc([N+](=O)[O-])c6)C(=O)[C@H]5[C@@H]43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H24N4O8/c39-31-25-16-24(17-6-2-1-3-7-17)26-22-12-13-23(27(26)30(25)34(42)35(31)18-8-4-10-20(14-18)37(43)44)29-28(22)32(40)36(33(29)41)19-9-5-11-21(15-19)38(45)46/h1-15,22-23,25,27-30H,16H2/t22-,23-,25-,27-,28-,29+,30-/m1/s1
InChIKeyYFWYOSOEEHFARG-LFQOMDAQSA-N
MW616.59 g/mol
LogP4.70
Rot. Bonds5

About (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

(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 (PubChem CID 124724162) has the molecular formula C34H24N4O8 and a molecular weight of 616.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124724162
Molecular FormulaC34H24N4O8
Molecular Weight616.59 g/mol
Exact Mass616.16
IUPAC Name(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
SMILESO=C1[C@H]2[C@@H]3C=C[C@H](C4=C(c5ccccc5)C[C@H]5C(=O)N(c6cccc([N+](=O)[O-])c6)C(=O)[C@H]5[C@@H]43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H24N4O8/c39-31-25-16-24(17-6-2-1-3-7-17)26-22-12-13-23(27(26)30(25)34(42)35(31)18-8-4-10-20(14-18)37(43)44)29-28(22)32(40)36(33(29)41)19-9-5-11-21(15-19)38(45)46/h1-15,22-23,25,27-30H,16H2/t22-,23-,25-,27-,28-,29+,30-/m1/s1
InChIKeyYFWYOSOEEHFARG-LFQOMDAQSA-N
XLogP4.70
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.59
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
(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,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
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51579929
(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,2R,6S,7R)-10-cyclohexylidene-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100822716
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2[C@@H]3C=C[C@H](C4=C(c5ccccc5)C[C@H]5C(=O)N(c6cccc([N+](=O)[O-])c6)C(=O)[C@H]5[C@@H]43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (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?
The InChIKey is YFWYOSOEEHFARG-LFQOMDAQSA-N. The full InChI is InChI=1S/C34H24N4O8/c39-31-25-16-24(17-6-2-1-3-7-17)26-22-12-13-23(27(26)30(25)34(42)35(31)18-8-4-10-20(14-18)37(43)44)29-28(22)32(40)36(33(29)41)19-9-5-11-21(15-19)38(45)46/h1-15,22-23,25,27-30H,16H2/t22-,23-,25-,27-,28-,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 616.59 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124724162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).