(1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H18N2O3 — CID 98826149

IUPAC(1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC#CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H18N2O3/c1-2-11-28-19-10-9-14-5-3-4-6-17(14)18(19)13-24-25-22(26)20-15-7-8-16(12-15)21(20)23(25)27/h1,3-10,13,15-16,20-21H,11-12H2/b24-13+/t15-,16-,20+,21+/m0/s1
InChIKeyBMHHPDWORMWWTC-HOKRVXKHSA-N
MW370.41 g/mol
LogP2.99
Rot. Bonds4

About (1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98826149) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98826149
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name(1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC#CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H18N2O3/c1-2-11-28-19-10-9-14-5-3-4-6-17(14)18(19)13-24-25-22(26)20-15-7-8-16(12-15)21(20)23(25)27/h1,3-10,13,15-16,20-21H,11-12H2/b24-13+/t15-,16-,20+,21+/m0/s1
InChIKeyBMHHPDWORMWWTC-HOKRVXKHSA-N
XLogP2.99
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)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,2R,6S,7R)-4-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375211
(1R,2S,6S,7R)-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124538063
4-[[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 3962266
4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135716311
(1R,2S,6R,7R)-4-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412017
4-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3940706
methyl 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
CID 3940401
(1S,2S,6R,7S,8S,10R)-4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124750040
4-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5164265
(1R,2R,6S,7R)-4-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98645373
(1R,2S,6S,7R,8S,10S)-4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072526
2-[2-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetonitrile
CID 98160859

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98826149) is (1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C#CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BMHHPDWORMWWTC-HOKRVXKHSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-2-11-28-19-10-9-14-5-3-4-6-17(14)18(19)13-24-25-22(26)20-15-7-8-16(12-15)21(20)23(25)27/h1,3-10,13,15-16,20-21H,11-12H2/b24-13+/t15-,16-,20+,21+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 370.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98826149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).