(1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione

C18H22N2O5 — CID 11302410

IUPAC(1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione
SMILESCOc1ccc(CN2C(=O)[C@@H]3C/C=C\COC[C@H]2C(=O)N3)c(OC)c1
InChIInChI=1S/C18H22N2O5/c1-23-13-7-6-12(16(9-13)24-2)10-20-15-11-25-8-4-3-5-14(18(20)22)19-17(15)21/h3-4,6-7,9,14-15H,5,8,10-11H2,1-2H3,(H,19,21)/b4-3-/t14-,15-/m0/s1
InChIKeyWNYPEVYMUJOROL-CGXNLCPXSA-N
MW346.38 g/mol
LogP0.88
Rot. Bonds4

About (1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione

(1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione (PubChem CID 11302410) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione.

Molecular Properties

Compound Name(1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione
PubChem CID11302410
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione
SMILESCOc1ccc(CN2C(=O)[C@@H]3C/C=C\COC[C@H]2C(=O)N3)c(OC)c1
InChIInChI=1S/C18H22N2O5/c1-23-13-7-6-12(16(9-13)24-2)10-20-15-11-25-8-4-3-5-14(18(20)22)19-17(15)21/h3-4,6-7,9,14-15H,5,8,10-11H2,1-2H3,(H,19,21)/b4-3-/t14-,15-/m0/s1
InChIKeyWNYPEVYMUJOROL-CGXNLCPXSA-N
XLogP0.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 56624269
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-(methoxymethyl)-3-methylazetidin-2-one
CID 118485372
(5S)-4-[(2,4-dimethoxyphenyl)methyl]-5-(4-methylpiperidine-1-carbonyl)morpholin-3-one
CID 91919581
(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
CID 124567118
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601858
2-[1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 56898233
[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 170340198
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479
(2S,5R)-2-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2,5-dihydropyridin-6-one
CID 11602763

Frequently Asked Questions

What is the IUPAC name of (1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione?
The IUPAC name of (1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione (CID 11302410) is (1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione.
What is the SMILES notation for (1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione?
The canonical SMILES for (1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione is COc1ccc(CN2C(=O)[C@@H]3C/C=C\COC[C@H]2C(=O)N3)c(OC)c1.
What is the InChIKey of (1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione?
The InChIKey is WNYPEVYMUJOROL-CGXNLCPXSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-23-13-7-6-12(16(9-13)24-2)10-20-15-11-25-8-4-3-5-14(18(20)22)19-17(15)21/h3-4,6-7,9,14-15H,5,8,10-11H2,1-2H3,(H,19,21)/b4-3-/t14-,15-/m0/s1.
What are the key properties of (1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione?
(1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione has a molecular weight of 346.38 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5Z,8S)-11-[(2,4-dimethoxyphenyl)methyl]-3-oxa-9,11-diazabicyclo[6.2.2]dodec-5-ene-10,12-dione is sourced from PubChem (CID 11302410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).