propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate

C20H19NO7 — CID 10667779

IUPACpropyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
SMILESCCCOC(=O)C1=C[C@@H]2C(=O)O[C@H]1[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C20H19NO7/c1-3-8-27-19(24)13-9-12-14-15(16(13)28-20(12)25)18(23)21(17(14)22)10-4-6-11(26-2)7-5-10/h4-7,9,12,14-16H,3,8H2,1-2H3/t12-,14+,15+,16+/m0/s1
InChIKeyDPVDCIVSMQGZSX-LCGIIJARSA-N
MW385.37 g/mol
LogP1.24
Rot. Bonds5

About propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate

propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate (PubChem CID 10667779) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate.

Molecular Properties

Compound Namepropyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
PubChem CID10667779
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Namepropyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
SMILESCCCOC(=O)C1=C[C@@H]2C(=O)O[C@H]1[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12
InChIInChI=1S/C20H19NO7/c1-3-8-27-19(24)13-9-12-14-15(16(13)28-20(12)25)18(23)21(17(14)22)10-4-6-11(26-2)7-5-10/h4-7,9,12,14-16H,3,8H2,1-2H3/t12-,14+,15+,16+/m0/s1
InChIKeyDPVDCIVSMQGZSX-LCGIIJARSA-N
XLogP1.24
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate with MolForge

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Related Compounds

methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
CID 12595119
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
(3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126085929
(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541211
(1R,2S,6R,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98171836
butyl 4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 2831554
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(1R,2S,6S,7R)-10-cyclohexylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306322
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
butyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2907659

Frequently Asked Questions

What is the IUPAC name of propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The IUPAC name of propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate (CID 10667779) is propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate.
What is the SMILES notation for propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The canonical SMILES for propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate is CCCOC(=O)C1=C[C@@H]2C(=O)O[C@H]1[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12.
What is the InChIKey of propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
The InChIKey is DPVDCIVSMQGZSX-LCGIIJARSA-N. The full InChI is InChI=1S/C20H19NO7/c1-3-8-27-19(24)13-9-12-14-15(16(13)28-20(12)25)18(23)21(17(14)22)10-4-6-11(26-2)7-5-10/h4-7,9,12,14-16H,3,8H2,1-2H3/t12-,14+,15+,16+/m0/s1.
What are the key properties of propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate?
propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S,2S,6R,7S)-4-(4-methoxyphenyl)-3,5,9-trioxo-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate is sourced from PubChem (CID 10667779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).