methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate

C22H26N2O4 — CID 11280506

IUPACmethyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate
SMILESCOC(=O)N1c2cc(OC)c(OC)cc2[C@]23CCN4CC=C[C@]45CC[C@]12[C@H]3C5
InChIInChI=1S/C22H26N2O4/c1-26-16-11-14-15(12-17(16)27-2)24(19(25)28-3)22-7-6-20-5-4-9-23(20)10-8-21(14,22)18(22)13-20/h4-5,11-12,18H,6-10,13H2,1-3H3/t18-,20+,21-,22+/m0/s1
InChIKeyNDMUPHPUYWHOLZ-WSWWRLHASA-N
MW382.46 g/mol
LogP3.09
Rot. Bonds2

About methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate

methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate (PubChem CID 11280506) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate
PubChem CID11280506
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate
SMILESCOC(=O)N1c2cc(OC)c(OC)cc2[C@]23CCN4CC=C[C@]45CC[C@]12[C@H]3C5
InChIInChI=1S/C22H26N2O4/c1-26-16-11-14-15(12-17(16)27-2)24(19(25)28-3)22-7-6-20-5-4-9-23(20)10-8-21(14,22)18(22)13-20/h4-5,11-12,18H,6-10,13H2,1-3H3/t18-,20+,21-,22+/m0/s1
InChIKeyNDMUPHPUYWHOLZ-WSWWRLHASA-N
XLogP3.09
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate with MolForge

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Related Compounds

methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate
CID 53262733
trimethyl (1R,9S,16S,18S)-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,14-tetraene-2,9,18-tricarboxylate
CID 162894877
methyl 4-methoxy-13-oxo-8,12-diazahexacyclo[14.3.1.01,9.02,7.09,19.012,16]icosa-2(7),3,5,14-tetraene-8-carboxylate
CID 163061978
dimethyl (1R,9R,16R,18S,21S)-4,5-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
CID 162993664
tert-butyl (1R,9R,12R)-12-ethenyl-13-(2-hydroxyethyl)-4-methoxy-8,13-diazapentacyclo[10.3.2.01,9.02,7.09,16]heptadeca-2(7),3,5-triene-8-carboxylate
CID 102113031
6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 154209105
methyl (1R,9R,11R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate
CID 11190267
trimethyl 2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7-triene-2,9,18-tricarboxylate
CID 75995916
1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117490712
7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 133202977
methyl 2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-4,5-dimethoxybenzoate
CID 2809733
1-[(4-methoxy-2,3-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181819

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate?
The IUPAC name of methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate (CID 11280506) is methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate.
What is the SMILES notation for methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate?
The canonical SMILES for methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate is COC(=O)N1c2cc(OC)c(OC)cc2[C@]23CCN4CC=C[C@]45CC[C@]12[C@H]3C5.
What is the InChIKey of methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate?
The InChIKey is NDMUPHPUYWHOLZ-WSWWRLHASA-N. The full InChI is InChI=1S/C22H26N2O4/c1-26-16-11-14-15(12-17(16)27-2)24(19(25)28-3)22-7-6-20-5-4-9-23(20)10-8-21(14,22)18(22)13-20/h4-5,11-12,18H,6-10,13H2,1-3H3/t18-,20+,21-,22+/m0/s1.
What are the key properties of methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate?
methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate is sourced from PubChem (CID 11280506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).