(4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione

C32H22N2O6 — CID 126342802

IUPAC(4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3C(=O)Oc4ccc5ccccc5c4C3=C[C@H](c3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C32H22N2O6/c1-17-15-20(34(38)39)12-13-24(17)33-30(35)27-22(18-7-3-2-4-8-18)16-23-26-21-10-6-5-9-19(21)11-14-25(26)40-32(37)28(23)29(27)31(33)36/h2-16,22,27-29H,1H3/t22-,27+,28-,29+/m1/s1
InChIKeyUSBKVMWMUCVHAX-URENDEMCSA-N
MW530.54 g/mol
LogP5.58
Rot. Bonds3

About (4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione

(4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione (PubChem CID 126342802) has the molecular formula C32H22N2O6 and a molecular weight of 530.54 g/mol. Its IUPAC name is (4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione.

Molecular Properties

Compound Name(4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
PubChem CID126342802
Molecular FormulaC32H22N2O6
Molecular Weight530.54 g/mol
Exact Mass530.15
IUPAC Name(4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3C(=O)Oc4ccc5ccccc5c4C3=C[C@H](c3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C32H22N2O6/c1-17-15-20(34(38)39)12-13-24(17)33-30(35)27-22(18-7-3-2-4-8-18)16-23-26-21-10-6-5-9-19(21)11-14-25(26)40-32(37)28(23)29(27)31(33)36/h2-16,22,27-29H,1H3/t22-,27+,28-,29+/m1/s1
InChIKeyUSBKVMWMUCVHAX-URENDEMCSA-N
XLogP5.58
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione with MolForge

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Related Compounds

(4S,5S,9S,10R)-4,7-diphenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
CID 126342301
(3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
CID 126339348
(4S,5S,9R,10R)-4-(1,3-benzodioxol-5-yl)-7-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione
CID 126338198
5-(2-methyl-4-nitrophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3560557
17-(2-methyl-5-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3111645
(1R,2R,6S,7R)-1,7-dimethyl-4-(2-methyl-4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98114252
(1S,3aS,6aR)-1-(4-ethylphenyl)-5-(2-methyl-4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99736126
(3aS,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-phenyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
CID 126343290
3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione
CID 54940825
(3aR,4S,7R,7aS)-2-(2,4-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163181819
5-(2-methyl-4-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3852100
(1S,3S,3aS,6aR)-5-(2-methyl-4-nitrophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,6'-indolo[2,1-b]quinazoline]-4,6,12'-trione
CID 98223465

Frequently Asked Questions

What is the IUPAC name of (4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
The IUPAC name of (4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione (CID 126342802) is (4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione.
What is the SMILES notation for (4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
The canonical SMILES for (4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione is Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3C(=O)Oc4ccc5ccccc5c4C3=C[C@H](c3ccccc3)[C@@H]2C1=O.
What is the InChIKey of (4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
The InChIKey is USBKVMWMUCVHAX-URENDEMCSA-N. The full InChI is InChI=1S/C32H22N2O6/c1-17-15-20(34(38)39)12-13-24(17)33-30(35)27-22(18-7-3-2-4-8-18)16-23-26-21-10-6-5-9-19(21)11-14-25(26)40-32(37)28(23)29(27)31(33)36/h2-16,22,27-29H,1H3/t22-,27+,28-,29+/m1/s1.
What are the key properties of (4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione?
(4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione has a molecular weight of 530.54 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,9S,10S)-7-(2-methyl-4-nitrophenyl)-4-phenyl-12-oxa-7-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2,14,16,18,20-hexaene-6,8,11-trione is sourced from PubChem (CID 126342802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).