(1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione

C39H28N2O5 — CID 98156488

IUPAC(1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])[C@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C39H28N2O5/c42-35-33-34(36(43)40(35)29-23-13-14-24-30(29)41(45)46)39(28-21-11-4-12-22-28)32(26-17-7-2-8-18-26)31(25-15-5-1-6-16-25)38(33,37(39)44)27-19-9-3-10-20-27/h1-24,31-34H/t31-,32-,33-,34-,38-,39-/m1/s1
InChIKeyFPGOEXLAEHZMDK-ZHYVTBQMSA-N
MW604.66 g/mol
LogP6.74
Rot. Bonds6

About (1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione

(1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione (PubChem CID 98156488) has the molecular formula C39H28N2O5 and a molecular weight of 604.66 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
PubChem CID98156488
Molecular FormulaC39H28N2O5
Molecular Weight604.66 g/mol
Exact Mass604.20
IUPAC Name(1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])[C@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C39H28N2O5/c42-35-33-34(36(43)40(35)29-23-13-14-24-30(29)41(45)46)39(28-21-11-4-12-22-28)32(26-17-7-2-8-18-26)31(25-15-5-1-6-16-25)38(33,37(39)44)27-19-9-3-10-20-27/h1-24,31-34H/t31-,32-,33-,34-,38-,39-/m1/s1
InChIKeyFPGOEXLAEHZMDK-ZHYVTBQMSA-N
XLogP6.74
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7S,8S,9S)-1,7,8,9-tetraphenyl-4-(2-propoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
CID 100866129
(3aS,4S,7R,7aR)-4,7-dimethyl-2-(2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7127334
8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 3107650
(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99721937
(1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99652583
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120090
(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120088
(1R,2S,6R,7R)-4-(4-bromo-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99649088
(1S,2S,6S,7R)-4-(2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11880190
(1S,2S,6S,7S)-4-(2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98048120
(15R,19R)-1-bromo-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40919521
(15S,19R)-1-bromo-17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40919523

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
The IUPAC name of (1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione (CID 98156488) is (1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione.
What is the SMILES notation for (1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
The canonical SMILES for (1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione is O=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])[C@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
The InChIKey is FPGOEXLAEHZMDK-ZHYVTBQMSA-N. The full InChI is InChI=1S/C39H28N2O5/c42-35-33-34(36(43)40(35)29-23-13-14-24-30(29)41(45)46)39(28-21-11-4-12-22-28)32(26-17-7-2-8-18-26)31(25-15-5-1-6-16-25)38(33,37(39)44)27-19-9-3-10-20-27/h1-24,31-34H/t31-,32-,33-,34-,38-,39-/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
(1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione has a molecular weight of 604.66 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S,9S)-4-(2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione is sourced from PubChem (CID 98156488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).