(1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C26H22ClIN2O4 — CID 126088926

IUPAC(1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C26H22ClIN2O4/c1-33-21-9-13(8-20(28)24(21)34-12-14-4-2-3-5-19(14)27)11-29-30-25(31)22-15-6-7-16(18-10-17(15)18)23(22)26(30)32/h2-9,11,15-18,22-23H,10,12H2,1H3/b29-11-/t15-,16-,17-,18+,22+,23+/m0/s1
InChIKeyJKJKFFAYHPHBEE-XDYLKLKYSA-N
MW588.83 g/mol
LogP4.92
Rot. Bonds6

About (1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 126088926) has the molecular formula C26H22ClIN2O4 and a molecular weight of 588.83 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID126088926
Molecular FormulaC26H22ClIN2O4
Molecular Weight588.83 g/mol
Exact Mass588.03
IUPAC Name(1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C26H22ClIN2O4/c1-33-21-9-13(8-20(28)24(21)34-12-14-4-2-3-5-19(14)27)11-29-30-25(31)22-15-6-7-16(18-10-17(15)18)23(22)26(30)32/h2-9,11,15-18,22-23H,10,12H2,1H3/b29-11-/t15-,16-,17-,18+,22+,23+/m0/s1
InChIKeyJKJKFFAYHPHBEE-XDYLKLKYSA-N
XLogP4.92
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.83
LogP ≤ 54.92
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 (1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-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
(1R,2S,6R,7R,8S,10R)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100814057
(15S,19R)-17-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126052098
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763700
(1R,2R,6S,7R,8S,10S)-4-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99652771
(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
(1S,2R,6R,7S,8R,10S)-4-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763377
(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
(1R,2R,6S,7R,8R,10S)-4-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100814061
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 1311678
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763390
(1S,2R,6S,7R,8S,10S)-4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093141

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 126088926) is (1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is COc1cc(/C=N\N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OCc1ccccc1Cl.
What is the InChIKey of (1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is JKJKFFAYHPHBEE-XDYLKLKYSA-N. The full InChI is InChI=1S/C26H22ClIN2O4/c1-33-21-9-13(8-20(28)24(21)34-12-14-4-2-3-5-19(14)27)11-29-30-25(31)22-15-6-7-16(18-10-17(15)18)23(22)26(30)32/h2-9,11,15-18,22-23H,10,12H2,1H3/b29-11-/t15-,16-,17-,18+,22+,23+/m0/s1.
What are the key properties of (1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 588.83 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,10S)-4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 126088926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).