methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate

C21H24N2O4 — CID 57410768

IUPACmethyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
SMILESCOC(=O)C1=CO[C@@H](C)C2CN3CCc4c([nH]c5cc(O)ccc45)C3CC12
InChIInChI=1S/C21H24N2O4/c1-11-16-9-23-6-5-14-13-4-3-12(24)7-18(13)22-20(14)19(23)8-15(16)17(10-27-11)21(25)26-2/h3-4,7,10-11,15-16,19,22,24H,5-6,8-9H2,1-2H3/t11-,15?,16?,19?/m0/s1
InChIKeyFKTSUETYIOUVKL-ALFKWMIZSA-N
MW368.43 g/mol
LogP2.88
Rot. Bonds1

About methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate

methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate (PubChem CID 57410768) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate.

Molecular Properties

Compound Namemethyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
PubChem CID57410768
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
SMILESCOC(=O)C1=CO[C@@H](C)C2CN3CCc4c([nH]c5cc(O)ccc45)C3CC12
InChIInChI=1S/C21H24N2O4/c1-11-16-9-23-6-5-14-13-4-3-12(24)7-18(13)22-20(14)19(23)8-15(16)17(10-27-11)21(25)26-2/h3-4,7,10-11,15-16,19,22,24H,5-6,8-9H2,1-2H3/t11-,15?,16?,19?/m0/s1
InChIKeyFKTSUETYIOUVKL-ALFKWMIZSA-N
XLogP2.88
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate?
The IUPAC name of methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate (CID 57410768) is methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate.
What is the SMILES notation for methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate?
The canonical SMILES for methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate is COC(=O)C1=CO[C@@H](C)C2CN3CCc4c([nH]c5cc(O)ccc45)C3CC12.
What is the InChIKey of methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate?
The InChIKey is FKTSUETYIOUVKL-ALFKWMIZSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-11-16-9-23-6-5-14-13-4-3-12(24)7-18(13)22-20(14)19(23)8-15(16)17(10-27-11)21(25)26-2/h3-4,7,10-11,15-16,19,22,24H,5-6,8-9H2,1-2H3/t11-,15?,16?,19?/m0/s1.
What are the key properties of methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate?
methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate is sourced from PubChem (CID 57410768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).