(1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol

C19H24N2O2 — CID 163186858

IUPAC(1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol
SMILESC[C@@H]1O[C@@H](O)C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]21
InChIInChI=1S/C19H24N2O2/c1-11-15-10-21-7-6-14-13-4-2-3-5-16(13)20-19(14)17(21)8-12(15)9-18(22)23-11/h2-5,11-12,15,17-18,20,22H,6-10H2,1H3/t11-,12+,15-,17-,18+/m0/s1
InChIKeyRXNUWTKSTOHKNN-LODYLTKQSA-N
MW312.41 g/mol
LogP2.83
Rot. Bonds

About (1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol

(1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol (PubChem CID 163186858) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol.

Molecular Properties

Compound Name(1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol
PubChem CID163186858
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol
SMILESC[C@@H]1O[C@@H](O)C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]21
InChIInChI=1S/C19H24N2O2/c1-11-15-10-21-7-6-14-13-4-2-3-5-16(13)20-19(14)17(21)8-12(15)9-18(22)23-11/h2-5,11-12,15,17-18,20,22H,6-10H2,1H3/t11-,12+,15-,17-,18+/m0/s1
InChIKeyRXNUWTKSTOHKNN-LODYLTKQSA-N
XLogP2.83
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol with MolForge

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Related Compounds

(1S,16S,20S)-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-carboxylic acid
CID 118375306
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-16-carboxylic acid
CID 71238916
17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
CID 20703681
(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
(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
2-aminoethanol;(1S,15S,16S,20S)-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-carboxylic acid
CID 3060112
(15R,16S)-N-ethyl-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-carboxamide
CID 57410519
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
CID 21223288
methyl (19R)-16-bromo-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrobromide
CID 45048914

Frequently Asked Questions

What is the IUPAC name of (1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol?
The IUPAC name of (1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol (CID 163186858) is (1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol.
What is the SMILES notation for (1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol?
The canonical SMILES for (1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol is C[C@@H]1O[C@@H](O)C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]21.
What is the InChIKey of (1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol?
The InChIKey is RXNUWTKSTOHKNN-LODYLTKQSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-11-15-10-21-7-6-14-13-4-2-3-5-16(13)20-19(14)17(21)8-12(15)9-18(22)23-11/h2-5,11-12,15,17-18,20,22H,6-10H2,1H3/t11-,12+,15-,17-,18+/m0/s1.
What are the key properties of (1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol?
(1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol has a molecular weight of 312.41 g/mol, XLogP of 2.83, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol is sourced from PubChem (CID 163186858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).