(1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C25H21NO3 — CID 126842606

IUPAC(1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccccc1/C=C/C(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C25H21NO3/c1-15-4-2-3-5-16(15)10-13-21(27)17-8-11-20(12-9-17)26-24(28)22-18-6-7-19(14-18)23(22)25(26)29/h2-13,18-19,22-23H,14H2,1H3/b13-10+/t18-,19+,22-,23+
InChIKeyAMRQEGPJNBPVHP-VUASXRTNSA-N
MW383.45 g/mol
LogP4.20
Rot. Bonds4

About (1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126842606) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126842606
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name(1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccccc1/C=C/C(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C25H21NO3/c1-15-4-2-3-5-16(15)10-13-21(27)17-8-11-20(12-9-17)26-24(28)22-18-6-7-19(14-18)23(22)25(26)29/h2-13,18-19,22-23H,14H2,1H3/b13-10+/t18-,19+,22-,23+
InChIKeyAMRQEGPJNBPVHP-VUASXRTNSA-N
XLogP4.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,7R,7aS)-2-(4-((E)-3-(p-tolyl)acryloyl)phenyl)-3a,4,7,7atetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7c)
CID 126842604
(3aR,4S,7R,7aS)-2-(4-((E)-3-(m-tolyl)acryloyl)phenyl)-3a,4,7,7atetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7d)
CID 126842605
(3aR,4S,7R,7aS)-2-(4-((E)-3-(4-chlorophenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7f)
CID 126842607
(3aR,4S,7R,7aS)-2-(4-((E)-3-(3-chlorophenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7g)
CID 126842608
(3aR,4S,7R,7aS)-2-(4-((E)-3-(2-chlorophenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7h)
CID 126842609
(3aR,4S,7R,7aS)-2-(4-((E)-3-(4-bromophenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7i)
CID 126842610
(3aR,4S,7R,7aS)-2-(4-((E)-3-(3-bromophenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7j)
CID 126842611
(3aR,4S,7R,7aS)-2-(4-((E)-3-(2-bromophenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7k)
CID 126842612
4-Naphthalen-2-yl-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 3094951
2-(naphthalen-2-yl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3118003
1H-Isoindole-1,3(2H)-dione, 2-(4-methylphenyl)-
CID 616999
2-(4-Acetyl-phenyl)-isoindole-1,3-dione
CID 689981

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126842606) is (1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccccc1/C=C/C(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of (1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is AMRQEGPJNBPVHP-VUASXRTNSA-N. The full InChI is InChI=1S/C25H21NO3/c1-15-4-2-3-5-16(15)10-13-21(27)17-8-11-20(12-9-17)26-24(28)22-18-6-7-19(14-18)23(22)25(26)29/h2-13,18-19,22-23H,14H2,1H3/b13-10+/t18-,19+,22-,23+.
What are the key properties of (1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 383.45 g/mol, XLogP of 4.20, 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-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126842606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).