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

C23H28N2O4 — CID 57333045

IUPACmethyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-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(COC)cc14)[C@@H]32
InChIInChI=1S/C23H28N2O4/c1-4-22-6-5-8-25-9-7-23(21(22)25)16-10-14(13-28-2)18(26)11-17(16)24-19(23)15(12-22)20(27)29-3/h5-6,10-11,21,24,26H,4,7-9,12-13H2,1-3H3/t21-,22-,23-/m0/s1
InChIKeyIXPLJNPLQLSBQR-VABKMULXSA-N
MW396.49 g/mol
LogP3.07
Rot. Bonds4

About methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-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-(methoxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (PubChem CID 57333045) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-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-(methoxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
PubChem CID57333045
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-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(COC)cc14)[C@@H]32
InChIInChI=1S/C23H28N2O4/c1-4-22-6-5-8-25-9-7-23(21(22)25)16-10-14(13-28-2)18(26)11-17(16)24-19(23)15(12-22)20(27)29-3/h5-6,10-11,21,24,26H,4,7-9,12-13H2,1-3H3/t21-,22-,23-/m0/s1
InChIKeyIXPLJNPLQLSBQR-VABKMULXSA-N
XLogP3.07
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (CID 57333045) is methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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(COC)cc14)[C@@H]32.
What is the InChIKey of methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-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 IXPLJNPLQLSBQR-VABKMULXSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-22-6-5-8-25-9-7-23(21(22)25)16-10-14(13-28-2)18(26)11-17(16)24-19(23)15(12-22)20(27)29-3/h5-6,10-11,21,24,26H,4,7-9,12-13H2,1-3H3/t21-,22-,23-/m0/s1.
What are the key properties of methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-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-(methoxymethyl)-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 396.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R,19S)-12-ethyl-5-hydroxy-4-(methoxymethyl)-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 57333045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).