(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

C30H24N2O5 — CID 98114252

IUPAC(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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C30H24N2O5/c1-17-16-20(32(36)37)14-15-21(17)31-26(33)24-25(27(31)34)30(3)23(19-12-8-5-9-13-19)22(29(24,2)28(30)35)18-10-6-4-7-11-18/h4-16,24-25H,1-3H3/t24-,25+,29-,30-/m0/s1
InChIKeyKUIYFNQIRQBMNY-UAPGQXJBSA-N
MW492.53 g/mol
LogP5.23
Rot. Bonds4

About (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

(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 (PubChem CID 98114252) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98114252
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Name(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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C30H24N2O5/c1-17-16-20(32(36)37)14-15-21(17)31-26(33)24-25(27(31)34)30(3)23(19-12-8-5-9-13-19)22(29(24,2)28(30)35)18-10-6-4-7-11-18/h4-16,24-25H,1-3H3/t24-,25+,29-,30-/m0/s1
InChIKeyKUIYFNQIRQBMNY-UAPGQXJBSA-N
XLogP5.23
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 55.23
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(1R,2R,6S,7R)-4-(3,4-dimethylphenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98112538
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
(1S,2R,6R,7R)-1-ethyl-7-methyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 27266907
(1S,2S,6R,7R)-1-ethyl-7-methyl-4-(4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 27266906
(1S,2S,6R,7S)-4-(2,4-dimethylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98044889
(1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 9497679
(1S,2S,6S,7S)-4-(2-chloro-5-nitrophenyl)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99695147
3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione
CID 54940825
(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98456729

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is KUIYFNQIRQBMNY-UAPGQXJBSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-17-16-20(32(36)37)14-15-21(17)31-26(33)24-25(27(31)34)30(3)23(19-12-8-5-9-13-19)22(29(24,2)28(30)35)18-10-6-4-7-11-18/h4-16,24-25H,1-3H3/t24-,25+,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.53 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98114252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).