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

C31H27NO4 — CID 98161431

IUPAC(1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H27NO4/c1-35-22-12-8-20(9-13-22)26(21-10-14-23(36-2)15-11-21)27-24-16-17-25(27)29-28(24)30(33)32(31(29)34)18-19-6-4-3-5-7-19/h3-17,24-25,28-29H,18H2,1-2H3/t24-,25-,28-,29-/m1/s1
InChIKeyJALGVJJBNPXALR-WPUBFDFZSA-N
MW477.56 g/mol
LogP5.12
Rot. Bonds6

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

(1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98161431) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98161431
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name(1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H27NO4/c1-35-22-12-8-20(9-13-22)26(21-10-14-23(36-2)15-11-21)27-24-16-17-25(27)29-28(24)30(33)32(31(29)34)18-19-6-4-3-5-7-19/h3-17,24-25,28-29H,18H2,1-2H3/t24-,25-,28-,29-/m1/s1
InChIKeyJALGVJJBNPXALR-WPUBFDFZSA-N
XLogP5.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7R)-4-benzyl-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27039294
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(1S,2S,6S,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763410
(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
(1S,2S,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763285
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
10-[bis(4-methoxyphenyl)methylidene]-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21370458
(1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053238
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
(1R,2S,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198996
(1R,2R,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198997

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98161431) is (1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c2ccc(OC)cc2)cc1.
What is the InChIKey of (1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JALGVJJBNPXALR-WPUBFDFZSA-N. The full InChI is InChI=1S/C31H27NO4/c1-35-22-12-8-20(9-13-22)26(21-10-14-23(36-2)15-11-21)27-24-16-17-25(27)29-28(24)30(33)32(31(29)34)18-19-6-4-3-5-7-19/h3-17,24-25,28-29H,18H2,1-2H3/t24-,25-,28-,29-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 477.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-benzyl-10-[bis(4-methoxyphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98161431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).