(1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H19N3O3 — CID 126414088

IUPAC(1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(-n2cccc2C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C21H19N3O3/c1-27-17-8-6-15(7-9-17)23-10-2-3-16(23)12-22-24-20(25)18-13-4-5-14(11-13)19(18)21(24)26/h2-10,12-14,18-19H,11H2,1H3/t13-,14-,18-,19+/m0/s1
InChIKeyWQKUBNVQZGEVTF-KODHJQJWSA-N
MW361.40 g/mol
LogP2.63
Rot. Bonds4

About (1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126414088) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126414088
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(-n2cccc2C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C21H19N3O3/c1-27-17-8-6-15(7-9-17)23-10-2-3-16(23)12-22-24-20(25)18-13-4-5-14(11-13)19(18)21(24)26/h2-10,12-14,18-19H,11H2,1H3/t13-,14-,18-,19+/m0/s1
InChIKeyWQKUBNVQZGEVTF-KODHJQJWSA-N
XLogP2.63
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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

(1R,2R,6S,7R)-4-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411774
(1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410470
(1R,2S,6R,7R)-4-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413542
(1R,2S,6S,7R)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124539741
4-[(1-methylpyrrol-2-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3962879
(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
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(1R,2R,6R,7R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98646639
(1R,2S,6S,7R)-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124538063
(1R,2S,6R,7R)-4-[(4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126406837
(1R,2S,6S,7R,8S,10S)-4-[(E)-(4-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98078501
(1R,2S,6S,7S,8S,10S)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98360589

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126414088) is (1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]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-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc(-n2cccc2C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of (1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WQKUBNVQZGEVTF-KODHJQJWSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-17-8-6-15(7-9-17)23-10-2-3-16(23)12-22-24-20(25)18-13-4-5-14(11-13)19(18)21(24)26/h2-10,12-14,18-19H,11H2,1H3/t13-,14-,18-,19+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 361.40 g/mol, XLogP of 2.63, 4 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-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126414088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).