4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C29H27N3O3 — CID 3886054

IUPAC4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN(C)c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(OCc2cccc3ccccc23)c1
InChIInChI=1S/C29H27N3O3/c1-31(2)23-13-12-21(16-30-32-28(33)26-19-10-11-20(14-19)27(26)29(32)34)25(15-23)35-17-22-8-5-7-18-6-3-4-9-24(18)22/h3-13,15-16,19-20,26-27H,14,17H2,1-2H3
InChIKeyBHEUYIAPGQZYOT-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.63
Rot. Bonds6

About 4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3886054) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3886054
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN(C)c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(OCc2cccc3ccccc23)c1
InChIInChI=1S/C29H27N3O3/c1-31(2)23-13-12-21(16-30-32-28(33)26-19-10-11-20(14-19)27(26)29(32)34)25(15-23)35-17-22-8-5-7-18-6-3-4-9-24(18)22/h3-13,15-16,19-20,26-27H,14,17H2,1-2H3
InChIKeyBHEUYIAPGQZYOT-UHFFFAOYSA-N
XLogP4.63
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.63
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

(1R,2R,6R,7R)-4-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763676
(1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414037
(1R,2R,6R,7R)-4-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126151310
2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3341969
(1R,2R,6S,7R)-4-[[4-(dimethylamino)-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412812
(1R,2S,6S,7R)-4-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126149945
(1R,2R,6S,7R)-4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411806
(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
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
(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124921958
(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
4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3119312

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3886054) is 4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CN(C)c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(OCc2cccc3ccccc23)c1.
What is the InChIKey of 4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BHEUYIAPGQZYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-31(2)23-13-12-21(16-30-32-28(33)26-19-10-11-20(14-19)27(26)29(32)34)25(15-23)35-17-22-8-5-7-18-6-3-4-9-24(18)22/h3-13,15-16,19-20,26-27H,14,17H2,1-2H3.
What are the key properties of 4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 465.55 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3886054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).