methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

C22H22N2O6 — CID 7386380

IUPACmethyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(C(=O)OC)cc23)cc1
InChIInChI=1S/C22H22N2O6/c1-4-29-20(26)13-5-8-15(9-6-13)24-21(27)23-17-12-22(24,2)30-18-10-7-14(11-16(17)18)19(25)28-3/h5-11,17H,4,12H2,1-3H3,(H,23,27)/t17-,22-/m0/s1
InChIKeyYVGYNGCNVSQNNJ-JTSKRJEESA-N
MW410.43 g/mol
LogP3.42
Rot. Bonds4

About methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (PubChem CID 7386380) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
PubChem CID7386380
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namemethyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCCOC(=O)c1ccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(C(=O)OC)cc23)cc1
InChIInChI=1S/C22H22N2O6/c1-4-29-20(26)13-5-8-15(9-6-13)24-21(27)23-17-12-22(24,2)30-18-10-7-14(11-16(17)18)19(25)28-3/h5-11,17H,4,12H2,1-3H3,(H,23,27)/t17-,22-/m0/s1
InChIKeyYVGYNGCNVSQNNJ-JTSKRJEESA-N
XLogP3.42
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate with MolForge

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Related Compounds

methyl (1S,9R)-10-(4-methoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 51017554
methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168219
methyl (1R,9R)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386362
methyl (1R,9S)-10-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168225
methyl 10-(3,5-dimethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 18579323
methyl 4-[(1R,9S)-9-methyl-4-nitro-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoate
CID 98168213
methyl 10-(3-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 16823408
methyl (1S,9R)-10-(3-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 51021118
methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168234
methyl 10-(3-fluorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 18579314
methyl 9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 46369517
ethyl 4-[[3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzoyl]amino]benzoate
CID 46507604

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The IUPAC name of methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (CID 7386380) is methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.
What is the SMILES notation for methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The canonical SMILES for methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is CCOC(=O)c1ccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(C(=O)OC)cc23)cc1.
What is the InChIKey of methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The InChIKey is YVGYNGCNVSQNNJ-JTSKRJEESA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-29-20(26)13-5-8-15(9-6-13)24-21(27)23-17-12-22(24,2)30-18-10-7-14(11-16(17)18)19(25)28-3/h5-11,17H,4,12H2,1-3H3,(H,23,27)/t17-,22-/m0/s1.
What are the key properties of methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9S)-10-(4-ethoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 7386380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).