methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate

C22H28N2O4 — CID 162916977

IUPACmethyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate
SMILESCOC(=O)C[C@H]1CO[C@@](C)(O)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIInChI=1S/C22H28N2O4/c1-22(26)17-11-24-8-7-15-14-5-3-4-6-18(14)23-21(15)19(24)10-16(17)13(12-28-22)9-20(25)27-2/h3-6,13,16-17,19,23,26H,7-12H2,1-2H3/t13-,16+,17-,19-,22+/m0/s1
InChIKeyJFXKBFPAEBJNEN-OHNMBIEGSA-N
MW384.48 g/mol
LogP2.62
Rot. Bonds2

About methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate

methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate (PubChem CID 162916977) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate
PubChem CID162916977
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate
SMILESCOC(=O)C[C@H]1CO[C@@](C)(O)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIInChI=1S/C22H28N2O4/c1-22(26)17-11-24-8-7-15-14-5-3-4-6-18(14)23-21(15)19(24)10-16(17)13(12-28-22)9-20(25)27-2/h3-6,13,16-17,19,23,26H,7-12H2,1-2H3/t13-,16+,17-,19-,22+/m0/s1
InChIKeyJFXKBFPAEBJNEN-OHNMBIEGSA-N
XLogP2.62
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate with MolForge

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Related Compounds

(1S,15R,16R,20S)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylic acid
CID 5318145
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
methyl (1R,15S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 129317252
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
methyl (1S,15R,17S,18R,19R,20S)-17,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 101288058
methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926
methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 158617037
1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
CID 144736817
(2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol
CID 14825777
methyl (1R,15S,17R,18S,19S,20S)-18-methoxy-17-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 59818443

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate?
The IUPAC name of methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate (CID 162916977) is methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate?
The canonical SMILES for methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate is COC(=O)C[C@H]1CO[C@@](C)(O)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12.
What is the InChIKey of methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate?
The InChIKey is JFXKBFPAEBJNEN-OHNMBIEGSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-22(26)17-11-24-8-7-15-14-5-3-4-6-18(14)23-21(15)19(24)10-16(17)13(12-28-22)9-20(25)27-2/h3-6,13,16-17,19,23,26H,7-12H2,1-2H3/t13-,16+,17-,19-,22+/m0/s1.
What are the key properties of methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate?
methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate has a molecular weight of 384.48 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate is sourced from PubChem (CID 162916977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).