(1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C30H24N2O6 — CID 98113481

IUPAC(1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C30H24N2O6/c1-29-22(17-10-6-4-7-11-17)23(18-12-8-5-9-13-18)30(2,28(29)35)25-24(29)26(33)31(27(25)34)20-15-14-19(38-3)16-21(20)32(36)37/h4-16,24-25H,1-3H3/t24-,25-,29-,30-/m0/s1
InChIKeyQICJCQWEUWRYLQ-RCYOKLDESA-N
MW508.53 g/mol
LogP4.93
Rot. Bonds5

About (1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 98113481) has the molecular formula C30H24N2O6 and a molecular weight of 508.53 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID98113481
Molecular FormulaC30H24N2O6
Molecular Weight508.53 g/mol
Exact Mass508.16
IUPAC Name(1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C30H24N2O6/c1-29-22(17-10-6-4-7-11-17)23(18-12-8-5-9-13-18)30(2,28(29)35)25-24(29)26(33)31(27(25)34)20-15-14-19(38-3)16-21(20)32(36)37/h4-16,24-25H,1-3H3/t24-,25-,29-,30-/m0/s1
InChIKeyQICJCQWEUWRYLQ-RCYOKLDESA-N
XLogP4.93
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.93
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(15R,19R)-17-(4-methoxy-2-nitrophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 41065875
(3aS,4R,7R,7aR)-2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99733058
(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,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99652587
(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
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
(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
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
(15R,19R)-17-(4-methoxy-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 40653466
17-(4-methoxy-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 3136626
(1S,2S,6S,7R)-1,7-dimethyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98227516
(1R,2R,6R,7R)-1,7-dimethyl-4-(3-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98152672

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of (1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 98113481) is (1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for (1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for (1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C(=O)[C@@]3(C)C(c3ccccc3)=C2c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is QICJCQWEUWRYLQ-RCYOKLDESA-N. The full InChI is InChI=1S/C30H24N2O6/c1-29-22(17-10-6-4-7-11-17)23(18-12-8-5-9-13-18)30(2,28(29)35)25-24(29)26(33)31(27(25)34)20-15-14-19(38-3)16-21(20)32(36)37/h4-16,24-25H,1-3H3/t24-,25-,29-,30-/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
(1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 508.53 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-(4-methoxy-2-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 98113481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).