methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate

C21H24N2O3 — CID 163195340

IUPACmethyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
SMILESC/C=C1/CN2CC[C@]34C(=Nc5c(OC)cccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC
InChIInChI=1S/C21H24N2O3/c1-4-12-11-23-9-8-21-14-6-5-7-16(25-2)18(14)22-19(21)15(23)10-13(12)17(21)20(24)26-3/h4-7,13,15,17H,8-11H2,1-3H3/b12-4-/t13-,15-,17-,21-/m0/s1
InChIKeyRQUBWQXSISZUEA-KWNRMMIHSA-N
MW352.43 g/mol
LogP2.86
Rot. Bonds2

About methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate

methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate (PubChem CID 163195340) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
PubChem CID163195340
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
SMILESC/C=C1/CN2CC[C@]34C(=Nc5c(OC)cccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC
InChIInChI=1S/C21H24N2O3/c1-4-12-11-23-9-8-21-14-6-5-7-16(25-2)18(14)22-19(21)15(23)10-13(12)17(21)20(24)26-3/h4-7,13,15,17H,8-11H2,1-3H3/b12-4-/t13-,15-,17-,21-/m0/s1
InChIKeyRQUBWQXSISZUEA-KWNRMMIHSA-N
XLogP2.86
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate?
The IUPAC name of methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate (CID 163195340) is methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate.
What is the SMILES notation for methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate?
The canonical SMILES for methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate is C/C=C1/CN2CC[C@]34C(=Nc5c(OC)cccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC.
What is the InChIKey of methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate?
The InChIKey is RQUBWQXSISZUEA-KWNRMMIHSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-12-11-23-9-8-21-14-6-5-7-16(25-2)18(14)22-19(21)15(23)10-13(12)17(21)20(24)26-3/h4-7,13,15,17H,8-11H2,1-3H3/b12-4-/t13-,15-,17-,21-/m0/s1.
What are the key properties of methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate?
methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10S,12R,13E,18R)-13-ethylidene-6-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate is sourced from PubChem (CID 163195340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).