methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

C24H24N2O3 — CID 172676953

IUPACmethyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESC/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccoc2)cc14
InChIInChI=1S/C24H24N2O3/c1-3-14-12-26-8-7-24-18-10-15(16-6-9-29-13-16)4-5-19(18)25-22(24)21(23(27)28-2)17(14)11-20(24)26/h3-6,9-10,13,17,20,25H,7-8,11-12H2,1-2H3/b14-3-/t17-,20-,24+/m0/s1
InChIKeyORZOGXMTJGHUQO-OPXDIOCMSA-N
MW388.47 g/mol
LogP4.09
Rot. Bonds2

About methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (PubChem CID 172676953) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID172676953
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Namemethyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESC/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccoc2)cc14
InChIInChI=1S/C24H24N2O3/c1-3-14-12-26-8-7-24-18-10-15(16-6-9-29-13-16)4-5-19(18)25-22(24)21(23(27)28-2)17(14)11-20(24)26/h3-6,9-10,13,17,20,25H,7-8,11-12H2,1-2H3/b14-3-/t17-,20-,24+/m0/s1
InChIKeyORZOGXMTJGHUQO-OPXDIOCMSA-N
XLogP4.09
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (CID 172676953) is methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccoc2)cc14.
What is the InChIKey of methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The InChIKey is ORZOGXMTJGHUQO-OPXDIOCMSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-3-14-12-26-8-7-24-18-10-15(16-6-9-29-13-16)4-5-19(18)25-22(24)21(23(27)28-2)17(14)11-20(24)26/h3-6,9-10,13,17,20,25H,7-8,11-12H2,1-2H3/b14-3-/t17-,20-,24+/m0/s1.
What are the key properties of methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is sourced from PubChem (CID 172676953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).