(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

C25H22ClN3O6 — CID 126409060

IUPAC(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
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc([N+](=O)[O-])c1OCc1ccccc1Cl
InChIInChI=1S/C25H22ClN3O6/c1-2-34-20-10-14(9-19(29(32)33)23(20)35-13-17-5-3-4-6-18(17)26)12-27-28-24(30)21-15-7-8-16(11-15)22(21)25(28)31/h3-10,12,15-16,21-22H,2,11,13H2,1H3/t15-,16-,21-,22+/m0/s1
InChIKeyDXBJRZCHPOESAT-WWLNLUSPSA-N
MW495.92 g/mol
LogP4.37
Rot. Bonds8

About (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

(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 (PubChem CID 126409060) has the molecular formula C25H22ClN3O6 and a molecular weight of 495.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126409060
Molecular FormulaC25H22ClN3O6
Molecular Weight495.92 g/mol
Exact Mass495.12
IUPAC Name(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
SMILESCCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc([N+](=O)[O-])c1OCc1ccccc1Cl
InChIInChI=1S/C25H22ClN3O6/c1-2-34-20-10-14(9-19(29(32)33)23(20)35-13-17-5-3-4-6-18(17)26)12-27-28-24(30)21-15-7-8-16(11-15)22(21)25(28)31/h3-10,12,15-16,21-22H,2,11,13H2,1H3/t15-,16-,21-,22+/m0/s1
InChIKeyDXBJRZCHPOESAT-WWLNLUSPSA-N
XLogP4.37
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 54.37
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'}

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Related Compounds

(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,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
(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
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
(1S,2S,6R,7S)-4-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814885
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
(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
4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3909530
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
(1R,2R,6S,7R)-4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411852
(1R,2R,6S,7R)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409586
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126407348

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc([N+](=O)[O-])c1OCc1ccccc1Cl.
What is the InChIKey of (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?
The InChIKey is DXBJRZCHPOESAT-WWLNLUSPSA-N. The full InChI is InChI=1S/C25H22ClN3O6/c1-2-34-20-10-14(9-19(29(32)33)23(20)35-13-17-5-3-4-6-18(17)26)12-27-28-24(30)21-15-7-8-16(11-15)22(21)25(28)31/h3-10,12,15-16,21-22H,2,11,13H2,1H3/t15-,16-,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.92 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126409060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).