(1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C27H23Cl2IN2O4 — CID 124908829

IUPAC(1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCCOc1cc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H23Cl2IN2O4/c1-2-35-21-10-14(9-20(30)24(21)36-13-15-3-4-16(28)11-19(15)29)12-31-32-25(33)22-17-5-6-18(23(22)26(32)34)27(17)7-8-27/h3-6,9-12,17-18,22-23H,2,7-8,13H2,1H3/b31-12-/t17-,18-,22-,23-/m1/s1
InChIKeyUUBZYWRVJUOCTF-XLUPQUTRSA-N
MW637.30 g/mol
LogP6.11
Rot. Bonds7

About (1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 124908829) has the molecular formula C27H23Cl2IN2O4 and a molecular weight of 637.30 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID124908829
Molecular FormulaC27H23Cl2IN2O4
Molecular Weight637.30 g/mol
Exact Mass636.01
IUPAC Name(1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCCOc1cc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H23Cl2IN2O4/c1-2-35-21-10-14(9-20(30)24(21)36-13-15-3-4-16(28)11-19(15)29)12-31-32-25(33)22-17-5-6-18(23(22)26(32)34)27(17)7-8-27/h3-6,9-12,17-18,22-23H,2,7-8,13H2,1H3/b31-12-/t17-,18-,22-,23-/m1/s1
InChIKeyUUBZYWRVJUOCTF-XLUPQUTRSA-N
XLogP6.11
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.30
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione with MolForge

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Related Compounds

(1S,2R,6S,7S,8R,10R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126091796
(15S,19S)-17-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126167506
(15S,19S)-17-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126168660
17-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 21370599
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 5036340
(1R,2R,6S,7R)-4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409599
(1R,2R,6R,7R)-4-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126148994
(1R,2R,6S,7R)-4-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98160765
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126083196
(5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]imidazolidine-2,4-dione
CID 126097230
(1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126186069
(1S,2R,6S,7S,8R,10R)-4-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126061435

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 124908829) is (1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is CCOc1cc(/C=N\N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is UUBZYWRVJUOCTF-XLUPQUTRSA-N. The full InChI is InChI=1S/C27H23Cl2IN2O4/c1-2-35-21-10-14(9-20(30)24(21)36-13-15-3-4-16(28)11-19(15)29)12-31-32-25(33)22-17-5-6-18(23(22)26(32)34)27(17)7-8-27/h3-6,9-12,17-18,22-23H,2,7-8,13H2,1H3/b31-12-/t17-,18-,22-,23-/m1/s1.
What are the key properties of (1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 637.30 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 124908829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).