methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

C21H24N2O3 — CID 11382599

IUPACmethyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24
InChIInChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1
InChIKeyAUVZFRDLRJQTQF-KXEYLTKFSA-N
MW352.43 g/mol
LogP2.43
Rot. Bonds2

About methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate (PubChem CID 11382599) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
PubChem CID11382599
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24
InChIInChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1
InChIKeyAUVZFRDLRJQTQF-KXEYLTKFSA-N
XLogP2.43
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate (CID 11382599) is methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate is CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24.
What is the InChIKey of methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is AUVZFRDLRJQTQF-KXEYLTKFSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1.
What are the key properties of methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 11382599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).