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

C24H23NO5 — CID 18153901

IUPAC(1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1cccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C24H23NO5/c1-29-19-4-2-3-14(12-19)20(26)13-30-18-9-7-17(8-10-18)25-23(27)21-15-5-6-16(11-15)22(21)24(25)28/h2-4,7-10,12,15-16,21-22H,5-6,11,13H2,1H3/t15-,16-,21-,22+/m0/s1
InChIKeyRCJILSDMQLTBQU-WWLNLUSPSA-N
MW405.45 g/mol
LogP3.49
Rot. Bonds6

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

(1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 18153901) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID18153901
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1cccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C24H23NO5/c1-29-19-4-2-3-14(12-19)20(26)13-30-18-9-7-17(8-10-18)25-23(27)21-15-5-6-16(11-15)22(21)24(25)28/h2-4,7-10,12,15-16,21-22H,5-6,11,13H2,1H3/t15-,16-,21-,22+/m0/s1
InChIKeyRCJILSDMQLTBQU-WWLNLUSPSA-N
XLogP3.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6R,7R)-4-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900473
(1S,2S,6S,7S)-4-[2-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6595516
(1S,2S,6S,7S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6589740
(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
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-methoxybenzoate
CID 11882197
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98278623
(1S,2R,6S,7S)-4-[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98143368
[2-(3-methoxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4067726
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280836
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98319538
(1R,2R,7S,11S,12S)-11,12-dihydroxy-4-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 176618282
4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2939053

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 18153901) is (1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is COc1cccc(C(=O)COc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1.
What is the InChIKey of (1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is RCJILSDMQLTBQU-WWLNLUSPSA-N. The full InChI is InChI=1S/C24H23NO5/c1-29-19-4-2-3-14(12-19)20(26)13-30-18-9-7-17(8-10-18)25-23(27)21-15-5-6-16(11-15)22(21)24(25)28/h2-4,7-10,12,15-16,21-22H,5-6,11,13H2,1H3/t15-,16-,21-,22+/m0/s1.
What are the key properties of (1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 405.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 18153901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).