methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate

C22H28N2O4 — CID 163185591

IUPACmethyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CN3Cc4[nH]c5ccc(OC)cc5c4C[C@@H]3C[C@H]2CC[C@@H]1O
InChIInChI=1S/C22H28N2O4/c1-27-14-4-5-18-16(9-14)15-8-13-7-12-3-6-20(25)21(22(26)28-2)17(12)10-24(13)11-19(15)23-18/h4-5,9,12-13,17,20-21,23,25H,3,6-8,10-11H2,1-2H3/t12-,13+,17+,20+,21+/m1/s1
InChIKeyIJSBYCUQBXKLMJ-IURFZMJQSA-N
MW384.48 g/mol
LogP2.48
Rot. Bonds2

About methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate

methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate (PubChem CID 163185591) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate
PubChem CID163185591
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CN3Cc4[nH]c5ccc(OC)cc5c4C[C@@H]3C[C@H]2CC[C@@H]1O
InChIInChI=1S/C22H28N2O4/c1-27-14-4-5-18-16(9-14)15-8-13-7-12-3-6-20(25)21(22(26)28-2)17(12)10-24(13)11-19(15)23-18/h4-5,9,12-13,17,20-21,23,25H,3,6-8,10-11H2,1-2H3/t12-,13+,17+,20+,21+/m1/s1
InChIKeyIJSBYCUQBXKLMJ-IURFZMJQSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate with MolForge

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Related Compounds

methyl (1S,15R,18R,19R,20R)-18-hydroxy-7-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163065733
methyl (1S,15S,18S,19S,20R)-18-hydroxy-6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163019272
(13S,15S,16R,17S,20R)-17-hydroxy-1,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4,6,8-tetraene-16-carbohydrazide
CID 11898200
methyl (1S,15S,18R,19S,20R)-18-hydroxy-6,7-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 124804206
(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,15R,17S,18S,19R,20R)-7,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 125036120
N-(7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)cyclohexanecarboxamide
CID 84580174
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
(1R)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 137467201
ethyl 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 118868692
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350

Frequently Asked Questions

What is the IUPAC name of methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate?
The IUPAC name of methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate (CID 163185591) is methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate.
What is the SMILES notation for methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate?
The canonical SMILES for methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate is COC(=O)[C@H]1[C@H]2CN3Cc4[nH]c5ccc(OC)cc5c4C[C@@H]3C[C@H]2CC[C@@H]1O.
What is the InChIKey of methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate?
The InChIKey is IJSBYCUQBXKLMJ-IURFZMJQSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-27-14-4-5-18-16(9-14)15-8-13-7-12-3-6-20(25)21(22(26)28-2)17(12)10-24(13)11-19(15)23-18/h4-5,9,12-13,17,20-21,23,25H,3,6-8,10-11H2,1-2H3/t12-,13+,17+,20+,21+/m1/s1.
What are the key properties of methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate?
methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15S,16S,17S,20R)-17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-3(11),4(9),5,7-tetraene-16-carboxylate is sourced from PubChem (CID 163185591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).