(1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C32H27NO3 — CID 1306884

IUPAC(1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)c1
InChIInChI=1S/C32H27NO3/c1-18-7-11-21(12-8-18)27(22-13-9-19(2)10-14-22)28-25-15-16-26(28)30-29(25)31(35)33(32(30)36)24-6-4-5-23(17-24)20(3)34/h4-17,25-26,29-30H,1-3H3/t25-,26+,29-,30+
InChIKeyDBUWPYDSLYIBCA-JXALSKIBSA-N
MW473.57 g/mol
LogP5.93
Rot. Bonds4

About (1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 1306884) has the molecular formula C32H27NO3 and a molecular weight of 473.57 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID1306884
Molecular FormulaC32H27NO3
Molecular Weight473.57 g/mol
Exact Mass473.20
IUPAC Name(1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)c1
InChIInChI=1S/C32H27NO3/c1-18-7-11-21(12-8-18)27(22-13-9-19(2)10-14-22)28-25-15-16-26(28)30-29(25)31(35)33(32(30)36)24-6-4-5-23(17-24)20(3)34/h4-17,25-26,29-30H,1-3H3/t25-,26+,29-,30+
InChIKeyDBUWPYDSLYIBCA-JXALSKIBSA-N
XLogP5.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98161415
[3-[(1R,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 124558987
(1R,2R,6R,7S)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27511631
(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126066566
(1R,2S,6R,7R)-4-(3-acetylphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378718
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3856530
3-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98198582
methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126055065
10-benzhydrylidene-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2871616
(1R,2R,6R,7R)-4-(1,3-benzodioxol-5-yl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98157541
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 1306884) is (1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2=C(c2ccc(C)cc2)c2ccc(C)cc2)c1.
What is the InChIKey of (1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DBUWPYDSLYIBCA-JXALSKIBSA-N. The full InChI is InChI=1S/C32H27NO3/c1-18-7-11-21(12-8-18)27(22-13-9-19(2)10-14-22)28-25-15-16-26(28)30-29(25)31(35)33(32(30)36)24-6-4-5-23(17-24)20(3)34/h4-17,25-26,29-30H,1-3H3/t25-,26+,29-,30+.
What are the key properties of (1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 473.57 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 1306884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).