methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

C22H26N2O3 — CID 57333044

IUPACmethyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(O)c(C)cc14)[C@@H]32
InChIInChI=1S/C22H26N2O3/c1-4-21-6-5-8-24-9-7-22(20(21)24)15-10-13(2)17(25)11-16(15)23-18(22)14(12-21)19(26)27-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyADSPPDVBJPIBSG-FKBYEOEOSA-N
MW366.46 g/mol
LogP3.24
Rot. Bonds2

About methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (PubChem CID 57333044) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
PubChem CID57333044
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(O)c(C)cc14)[C@@H]32
InChIInChI=1S/C22H26N2O3/c1-4-21-6-5-8-24-9-7-22(20(21)24)15-10-13(2)17(25)11-16(15)23-18(22)14(12-21)19(26)27-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyADSPPDVBJPIBSG-FKBYEOEOSA-N
XLogP3.24
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The IUPAC name of methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (CID 57333044) is methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The canonical SMILES for methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(O)c(C)cc14)[C@@H]32.
What is the InChIKey of methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
The InChIKey is ADSPPDVBJPIBSG-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-21-6-5-8-24-9-7-22(20(21)24)15-10-13(2)17(25)11-16(15)23-18(22)14(12-21)19(26)27-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1.
What are the key properties of methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?
methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 57333044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).