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

C20H22N2O3 — CID 44559355

IUPACmethyl (1R,11S,12E,17S)-12-ethylidene-4-hydroxy-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(O)cc14
InChIInChI=1S/C20H22N2O3/c1-3-11-10-22-7-6-20-14-8-12(23)4-5-15(14)21-18(20)17(19(24)25-2)13(11)9-16(20)22/h3-5,8,13,16,21,23H,6-7,9-10H2,1-2H3/b11-3-/t13-,16-,20+/m0/s1
InChIKeyBVYFBTHLXBZJTR-ZQUMFQRDSA-N
MW338.41 g/mol
LogP2.54
Rot. Bonds1

About methyl (1R,11S,12E,17S)-12-ethylidene-4-hydroxy-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-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (PubChem CID 44559355) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl (1R,11S,12E,17S)-12-ethylidene-4-hydroxy-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-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID44559355
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl (1R,11S,12E,17S)-12-ethylidene-4-hydroxy-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(O)cc14
InChIInChI=1S/C20H22N2O3/c1-3-11-10-22-7-6-20-14-8-12(23)4-5-15(14)21-18(20)17(19(24)25-2)13(11)9-16(20)22/h3-5,8,13,16,21,23H,6-7,9-10H2,1-2H3/b11-3-/t13-,16-,20+/m0/s1
InChIKeyBVYFBTHLXBZJTR-ZQUMFQRDSA-N
XLogP2.54
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,11S,12E,17S)-12-ethylidene-4-hydroxy-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-hydroxy-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-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (CID 44559355) is methyl (1R,11S,12E,17S)-12-ethylidene-4-hydroxy-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-hydroxy-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-hydroxy-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(O)cc14.
What is the InChIKey of methyl (1R,11S,12E,17S)-12-ethylidene-4-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The InChIKey is BVYFBTHLXBZJTR-ZQUMFQRDSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-11-10-22-7-6-20-14-8-12(23)4-5-15(14)21-18(20)17(19(24)25-2)13(11)9-16(20)22/h3-5,8,13,16,21,23H,6-7,9-10H2,1-2H3/b11-3-/t13-,16-,20+/m0/s1.
What are the key properties of methyl (1R,11S,12E,17S)-12-ethylidene-4-hydroxy-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-hydroxy-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 338.41 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 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-hydroxy-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 44559355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).