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

C25H21Br2N3O6 — CID 126409477

IUPAC(1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C25H21Br2N3O6/c1-2-35-20-8-13(11-28-29-24(31)21-14-3-4-15(9-14)22(21)25(29)32)7-19(30(33)34)23(20)36-12-16-5-6-17(26)10-18(16)27/h3-8,10-11,14-15,21-22H,2,9,12H2,1H3/t14-,15-,21-,22+/m0/s1
InChIKeyFYBKPZXKYCGQIN-YKTUVVHCSA-N
MW619.27 g/mol
LogP5.24
Rot. Bonds8

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

(1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126409477) has the molecular formula C25H21Br2N3O6 and a molecular weight of 619.27 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126409477
Molecular FormulaC25H21Br2N3O6
Molecular Weight619.27 g/mol
Exact Mass616.98
IUPAC Name(1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C25H21Br2N3O6/c1-2-35-20-8-13(11-28-29-24(31)21-14-3-4-15(9-14)22(21)25(29)32)7-19(30(33)34)23(20)36-12-16-5-6-17(26)10-18(16)27/h3-8,10-11,14-15,21-22H,2,9,12H2,1H3/t14-,15-,21-,22+/m0/s1
InChIKeyFYBKPZXKYCGQIN-YKTUVVHCSA-N
XLogP5.24
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.27
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,6R,7R)-4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409060
(1R,2S,6R,7R)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410527
(1R,2R,6S,7R)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413539
(1R,2R,6R,7R)-4-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126040312
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-phenylacetamide
CID 126410503
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3959627
2-[[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 126413009
4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
CID 3391552
4-[[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126412498
(1R,2R,6S,7R)-4-[[2,3-dibromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411025
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 137048651
methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate
CID 4268745

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126409477) is (1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]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-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br.
What is the InChIKey of (1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FYBKPZXKYCGQIN-YKTUVVHCSA-N. The full InChI is InChI=1S/C25H21Br2N3O6/c1-2-35-20-8-13(11-28-29-24(31)21-14-3-4-15(9-14)22(21)25(29)32)7-19(30(33)34)23(20)36-12-16-5-6-17(26)10-18(16)27/h3-8,10-11,14-15,21-22H,2,9,12H2,1H3/t14-,15-,21-,22+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 619.27 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126409477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).