(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

C24H22N2O3 — CID 98645373

IUPAC(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
SMILESCCOc1ccc2ccccc2c1/C=N\N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C24H22N2O3/c1-2-29-19-10-7-14-5-3-4-6-15(14)16(19)13-25-26-22(27)20-17-8-9-18(21(20)23(26)28)24(17)11-12-24/h3-10,13,17-18,20-21H,2,11-12H2,1H3/b25-13-/t17-,18-,20-,21+/m1/s1
InChIKeySGPVVBWVNFGGGK-KVKUSNDNSA-N
MW386.45 g/mol
LogP3.77
Rot. Bonds4

About (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

(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 (PubChem CID 98645373) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98645373
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(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
SMILESCCOc1ccc2ccccc2c1/C=N\N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C24H22N2O3/c1-2-29-19-10-7-14-5-3-4-6-15(14)16(19)13-25-26-22(27)20-17-8-9-18(21(20)23(26)28)24(17)11-12-24/h3-10,13,17-18,20-21H,2,11-12H2,1H3/b25-13-/t17-,18-,20-,21+/m1/s1
InChIKeySGPVVBWVNFGGGK-KVKUSNDNSA-N
XLogP3.77
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 ≤ 53.77
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

(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
(1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5413546
(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
(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,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
(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
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
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
(Z)-1-(2-ethoxynaphthalen-1-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 7638517
(1S,2S,6R,7R)-4-[(Z)-(4-methoxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5394301

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc2ccccc2c1/C=N\N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (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?
The InChIKey is SGPVVBWVNFGGGK-KVKUSNDNSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-2-29-19-10-7-14-5-3-4-6-15(14)16(19)13-25-26-22(27)20-17-8-9-18(21(20)23(26)28)24(17)11-12-24/h3-10,13,17-18,20-21H,2,11-12H2,1H3/b25-13-/t17-,18-,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98645373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).