(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H22N2O6 — CID 27110068

IUPAC(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C28H22N2O6/c31-27-25-18-3-4-19(15-18)26(25)28(32)29(27)20-5-11-22(12-6-20)35-16-17-1-9-23(10-2-17)36-24-13-7-21(8-14-24)30(33)34/h1-14,18-19,25-26H,15-16H2/t18-,19+,25-,26-/m0/s1
InChIKeyGPVZYVBVGISIJK-ORSSICPCSA-N
MW482.49 g/mol
LogP5.28
Rot. Bonds7

About (1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 27110068) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID27110068
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Name(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C28H22N2O6/c31-27-25-18-3-4-19(15-18)26(25)28(32)29(27)20-5-11-22(12-6-20)35-16-17-1-9-23(10-2-17)36-24-13-7-21(8-14-24)30(33)34/h1-14,18-19,25-26H,15-16H2/t18-,19+,25-,26-/m0/s1
InChIKeyGPVZYVBVGISIJK-ORSSICPCSA-N
XLogP5.28
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(4-Ethoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 203808
4-(4-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)phenoxy)benzonitrile
CID 2837498
3a-methyl-2-[4-(4-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2900941
2-(4-butoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2836810
2-[4-(2-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 624284
2-[4-(benzyloxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2933037
8-[bis(4-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 4058024
10-[Bis(4-methoxyphenyl)methylidene]-4-(4-fluoro-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21370459
(1S,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27013696
(1R,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98157545
(1S,2R,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98157546
(1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100078351

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 27110068) is (1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GPVZYVBVGISIJK-ORSSICPCSA-N. The full InChI is InChI=1S/C28H22N2O6/c31-27-25-18-3-4-19(15-18)26(25)28(32)29(27)20-5-11-22(12-6-20)35-16-17-1-9-23(10-2-17)36-24-13-7-21(8-14-24)30(33)34/h1-14,18-19,25-26H,15-16H2/t18-,19+,25-,26-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 482.49 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 27110068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).