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

C24H20Cl2N2O4 — CID 126412829

IUPAC(1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl2N2O4/c1-31-19-4-2-3-15(22(19)32-12-16-7-8-17(25)10-18(16)26)11-27-28-23(29)20-13-5-6-14(9-13)21(20)24(28)30/h2-8,10-11,13-14,20-21H,9,12H2,1H3/t13-,14-,20-,21+/m0/s1
InChIKeyXUWKMBABLLDPFQ-MFRYECHYSA-N
MW471.34 g/mol
LogP4.72
Rot. Bonds6

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

(1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126412829) has the molecular formula C24H20Cl2N2O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126412829
Molecular FormulaC24H20Cl2N2O4
Molecular Weight471.34 g/mol
Exact Mass470.08
IUPAC Name(1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20Cl2N2O4/c1-31-19-4-2-3-15(22(19)32-12-16-7-8-17(25)10-18(16)26)11-27-28-23(29)20-13-5-6-14(9-13)21(20)24(28)30/h2-8,10-11,13-14,20-21H,9,12H2,1H3/t13-,14-,20-,21+/m0/s1
InChIKeyXUWKMBABLLDPFQ-MFRYECHYSA-N
XLogP4.72
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.72
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-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4029042
(1R,2S,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124536060
(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,6S,7R)-4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413155
(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
(1R,2R,6S,7R)-4-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124539731
(1R,2R,6R,7R)-4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126153853
(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
4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5164265
4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3298717
(1R,2S,6S,7R)-4-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306605
(1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413857

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126412829) is (1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XUWKMBABLLDPFQ-MFRYECHYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4/c1-31-19-4-2-3-15(22(19)32-12-16-7-8-17(25)10-18(16)26)11-27-28-23(29)20-13-5-6-14(9-13)21(20)24(28)30/h2-8,10-11,13-14,20-21H,9,12H2,1H3/t13-,14-,20-,21+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 471.34 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126412829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).