(1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C24H23NO4 — CID 98255147

IUPAC(1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1
InChIInChI=1S/C24H23NO4/c1-14-5-7-15(8-6-14)20(26)13-29-19-4-2-3-18(12-19)25-23(27)21-16-9-10-17(11-16)22(21)24(25)28/h2-8,12,16-17,21-22H,9-11,13H2,1H3/t16-,17-,21+,22+/m0/s1
InChIKeyHQDJDHRRTLJFCT-PEYKTXOXSA-N
MW389.45 g/mol
LogP3.79
Rot. Bonds5

About (1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98255147) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98255147
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1
InChIInChI=1S/C24H23NO4/c1-14-5-7-15(8-6-14)20(26)13-29-19-4-2-3-18(12-19)25-23(27)21-16-9-10-17(11-16)22(21)24(25)28/h2-8,12,16-17,21-22H,9-11,13H2,1H3/t16-,17-,21+,22+/m0/s1
InChIKeyHQDJDHRRTLJFCT-PEYKTXOXSA-N
XLogP3.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98255147) is (1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1ccc(C(=O)COc2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1.
What is the InChIKey of (1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HQDJDHRRTLJFCT-PEYKTXOXSA-N. The full InChI is InChI=1S/C24H23NO4/c1-14-5-7-15(8-6-14)20(26)13-29-19-4-2-3-18(12-19)25-23(27)21-16-9-10-17(11-16)22(21)24(25)28/h2-8,12,16-17,21-22H,9-11,13H2,1H3/t16-,17-,21+,22+/m0/s1.
What are the key properties of (1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 389.45 g/mol, XLogP of 3.79, 5 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-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98255147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).