methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

C22H24N2O5 — CID 25058084

IUPACmethyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=CC(=O)N3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(OC)c(O)cc14)[C@@H]32
InChIInChI=1S/C22H24N2O5/c1-4-21-6-5-17(26)24-8-7-22(20(21)24)13-9-15(25)16(28-2)10-14(13)23-18(22)12(11-21)19(27)29-3/h5-6,9-10,20,23,25H,4,7-8,11H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyAMYRFECRZHSHRT-FKBYEOEOSA-N
MW396.44 g/mol
LogP2.46
Rot. Bonds3

About methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate (PubChem CID 25058084) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
PubChem CID25058084
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namemethyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILESCC[C@]12C=CC(=O)N3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(OC)c(O)cc14)[C@@H]32
InChIInChI=1S/C22H24N2O5/c1-4-21-6-5-17(26)24-8-7-22(20(21)24)13-9-15(25)16(28-2)10-14(13)23-18(22)12(11-21)19(27)29-3/h5-6,9-10,20,23,25H,4,7-8,11H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyAMYRFECRZHSHRT-FKBYEOEOSA-N
XLogP2.46
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
The IUPAC name of methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate (CID 25058084) is methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
The canonical SMILES for methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate is CC[C@]12C=CC(=O)N3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(OC)c(O)cc14)[C@@H]32.
What is the InChIKey of methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
The InChIKey is AMYRFECRZHSHRT-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-21-6-5-17(26)24-8-7-22(20(21)24)13-9-15(25)16(28-2)10-14(13)23-18(22)12(11-21)19(27)29-3/h5-6,9-10,20,23,25H,4,7-8,11H2,1-3H3/t20-,21-,22-/m0/s1.
What are the key properties of methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?
methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.46, 3 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-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 25058084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).