(1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C25H24BrN3O3 — CID 126414037

IUPAC(1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN(C)c1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C25H24BrN3O3/c1-28(2)20-10-7-18(21(12-20)32-14-15-3-8-19(26)9-4-15)13-27-29-24(30)22-16-5-6-17(11-16)23(22)25(29)31/h3-10,12-13,16-17,22-23H,11,14H2,1-2H3/t16-,17-,22-,23+/m0/s1
InChIKeyWKZLGBJKHWVUAG-BSWISCRUSA-N
MW494.39 g/mol
LogP4.24
Rot. Bonds6

About (1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126414037) has the molecular formula C25H24BrN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126414037
Molecular FormulaC25H24BrN3O3
Molecular Weight494.39 g/mol
Exact Mass493.10
IUPAC Name(1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN(C)c1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C25H24BrN3O3/c1-28(2)20-10-7-18(21(12-20)32-14-15-3-8-19(26)9-4-15)13-27-29-24(30)22-16-5-6-17(11-16)23(22)25(29)31/h3-10,12-13,16-17,22-23H,11,14H2,1-2H3/t16-,17-,22-,23+/m0/s1
InChIKeyWKZLGBJKHWVUAG-BSWISCRUSA-N
XLogP4.24
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2899938
2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3341969
(1R,2R,6S,7R)-4-[[4-(dimethylamino)-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412812
4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3886054
4-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3917454
(1R,2R,6R,7R)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126153539
(1R,2S,6S,7R)-4-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98140152
(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124921958
(1R,2S,6S,7S,8S,10S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093227
(1R,2R,6S,7R,8S,10S)-4-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093224
(1R,2R,6S,7R)-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124536078
methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate
CID 3917462

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126414037) is (1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CN(C)c1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(OCc2ccc(Br)cc2)c1.
What is the InChIKey of (1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WKZLGBJKHWVUAG-BSWISCRUSA-N. The full InChI is InChI=1S/C25H24BrN3O3/c1-28(2)20-10-7-18(21(12-20)32-14-15-3-8-19(26)9-4-15)13-27-29-24(30)22-16-5-6-17(11-16)23(22)25(29)31/h3-10,12-13,16-17,22-23H,11,14H2,1-2H3/t16-,17-,22-,23+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 494.39 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126414037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).