(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

C24H22N2O3 — CID 124750040

IUPAC(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
SMILESCCOc1ccc2ccccc2c1C=NN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C24H22N2O3/c1-2-29-20-10-7-13-5-3-4-6-14(13)19(20)12-25-26-23(27)21-15-8-9-16(18-11-17(15)18)22(21)24(26)28/h3-10,12,15-18,21-22H,2,11H2,1H3/t15-,16-,17-,18+,21-,22+/m0/s1
InChIKeyBXROBWWXAGKEMJ-NGRIMYGSSA-N
MW386.45 g/mol
LogP3.63
Rot. Bonds4

About (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

(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 (PubChem CID 124750040) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124750040
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(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
SMILESCCOc1ccc2ccccc2c1C=NN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C24H22N2O3/c1-2-29-20-10-7-13-5-3-4-6-14(13)19(20)12-25-26-23(27)21-15-8-9-16(18-11-17(15)18)22(21)24(26)28/h3-10,12,15-18,21-22H,2,11H2,1H3/t15-,16-,17-,18+,21-,22+/m0/s1
InChIKeyBXROBWWXAGKEMJ-NGRIMYGSSA-N
XLogP3.63
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.63
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'}

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Related Compounds

(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
(1R,2S,6R,7S,8S,10S)-4-[(Z)-(2-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98093283
(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
4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3926337
(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,8R,10S)-4-[(Z)-naphthalen-1-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100806104
(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
(1S,2S,6R,7R,8S,10R)-4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 22525548
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763571
(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
(1S,2R,6R,7S,8S,10R)-4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137030326
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 126050982

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc2ccccc2c1C=NN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is BXROBWWXAGKEMJ-NGRIMYGSSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-2-29-20-10-7-13-5-3-4-6-14(13)19(20)12-25-26-23(27)21-15-8-9-16(18-11-17(15)18)22(21)24(26)28/h3-10,12,15-18,21-22H,2,11H2,1H3/t15-,16-,17-,18+,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124750040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).