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

C25H21NO4 — CID 126842603

IUPAC(1R,2S,6R,7S)-4-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cccc(/C=C/C(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)c1
InChIInChI=1S/C25H21NO4/c1-30-20-4-2-3-15(13-20)5-12-21(27)16-8-10-19(11-9-16)26-24(28)22-17-6-7-18(14-17)23(22)25(26)29/h2-13,17-18,22-23H,14H2,1H3/b12-5+/t17-,18+,22-,23+
InChIKeyYAPKUYHLYPKKJX-YZWHCQAXSA-N
MW399.45 g/mol
LogP3.90
Rot. Bonds5

About (1R,2S,6R,7S)-4-[4-[(E)-3-(3-methoxyphenyl)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-(3-methoxyphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126842603) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[4-[(E)-3-(3-methoxyphenyl)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-(3-methoxyphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126842603
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name(1R,2S,6R,7S)-4-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cccc(/C=C/C(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)c1
InChIInChI=1S/C25H21NO4/c1-30-20-4-2-3-15(13-20)5-12-21(27)16-8-10-19(11-9-16)26-24(28)22-17-6-7-18(14-17)23(22)25(26)29/h2-13,17-18,22-23H,14H2,1H3/b12-5+/t17-,18+,22-,23+
InChIKeyYAPKUYHLYPKKJX-YZWHCQAXSA-N
XLogP3.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[4-[(E)-3-(3-methoxyphenyl)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-(3-methoxyphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126842603) is (1R,2S,6R,7S)-4-[4-[(E)-3-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cccc(/C=C/C(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)c1.
What is the InChIKey of (1R,2S,6R,7S)-4-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YAPKUYHLYPKKJX-YZWHCQAXSA-N. The full InChI is InChI=1S/C25H21NO4/c1-30-20-4-2-3-15(13-20)5-12-21(27)16-8-10-19(11-9-16)26-24(28)22-17-6-7-18(14-17)23(22)25(26)29/h2-13,17-18,22-23H,14H2,1H3/b12-5+/t17-,18+,22-,23+.
What are the key properties of (1R,2S,6R,7S)-4-[4-[(E)-3-(3-methoxyphenyl)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-(3-methoxyphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 399.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126842603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).