methyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

C21H26N2O3 — CID 102120632

IUPACmethyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5ccccc5N(C)C23C(O)C[C@@H]1[C@H]4C(=O)OC
InChIInChI=1S/C21H26N2O3/c1-4-13-12-23-10-9-20-15-7-5-6-8-16(15)22(2)21(20,23)17(24)11-14(13)18(20)19(25)26-3/h4-8,14,17-18,24H,9-12H2,1-3H3/b13-4-/t14-,17?,18-,20-,21?/m0/s1
InChIKeyCFKUJHVLEYIZOQ-QSHVCTBOSA-N
MW354.45 g/mol
LogP1.91
Rot. Bonds1

About methyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

methyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate (PubChem CID 102120632) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
PubChem CID102120632
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5ccccc5N(C)C23C(O)C[C@@H]1[C@H]4C(=O)OC
InChIInChI=1S/C21H26N2O3/c1-4-13-12-23-10-9-20-15-7-5-6-8-16(15)22(2)21(20,23)17(24)11-14(13)18(20)19(25)26-3/h4-8,14,17-18,24H,9-12H2,1-3H3/b13-4-/t14-,17?,18-,20-,21?/m0/s1
InChIKeyCFKUJHVLEYIZOQ-QSHVCTBOSA-N
XLogP1.91
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
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-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-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-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
The IUPAC name of methyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate (CID 102120632) is methyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate.
What is the SMILES notation for methyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
The canonical SMILES for methyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate is C/C=C1/CN2CC[C@@]34c5ccccc5N(C)C23C(O)C[C@@H]1[C@H]4C(=O)OC.
What is the InChIKey of methyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
The InChIKey is CFKUJHVLEYIZOQ-QSHVCTBOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-13-12-23-10-9-20-15-7-5-6-8-16(15)22(2)21(20,23)17(24)11-14(13)18(20)19(25)26-3/h4-8,14,17-18,24H,9-12H2,1-3H3/b13-4-/t14-,17?,18-,20-,21?/m0/s1.
What are the key properties of methyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
methyl (1R,10S,12R,13E,18R)-13-ethylidene-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 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-10-hydroxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate is sourced from PubChem (CID 102120632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).