(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

C20H24N2O4 — CID 5318145

IUPAC(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
SMILESC[C@@]1(O)OCC(C(=O)O)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]21
InChIInChI=1S/C20H24N2O4/c1-20(25)15-9-22-7-6-12-11-4-2-3-5-16(11)21-18(12)17(22)8-13(15)14(10-26-20)19(23)24/h2-5,13-15,17,21,25H,6-10H2,1H3,(H,23,24)/t13-,14?,15+,17+,20-/m1/s1
InChIKeyAQHLWAARHKACOY-KANMKOQZSA-N
MW356.42 g/mol
LogP2.14
Rot. Bonds1

About (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

(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 (PubChem CID 5318145) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5318145
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(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
SMILESC[C@@]1(O)OCC(C(=O)O)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]21
InChIInChI=1S/C20H24N2O4/c1-20(25)15-9-22-7-6-12-11-4-2-3-5-16(11)21-18(12)17(22)8-13(15)14(10-26-20)19(23)24/h2-5,13-15,17,21,25H,6-10H2,1H3,(H,23,24)/t13-,14?,15+,17+,20-/m1/s1
InChIKeyAQHLWAARHKACOY-KANMKOQZSA-N
XLogP2.14
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
CID 21223288
(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
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-16-carboxylic acid
CID 71238916
(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
17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
CID 20703681
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(O)OCC(C(=O)O)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is AQHLWAARHKACOY-KANMKOQZSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(25)15-9-22-7-6-12-11-4-2-3-5-16(11)21-18(12)17(22)8-13(15)14(10-26-20)19(23)24/h2-5,13-15,17,21,25H,6-10H2,1H3,(H,23,24)/t13-,14?,15+,17+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 356.42 g/mol, XLogP of 2.14, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5318145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).