methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate

C23H24N2O3 — CID 139124759

IUPACmethyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@H]3C(=O)N(CCc4c1[nH]c1ccccc41)[C@@H]2C1=CCCC[C@@H]13
InChIInChI=1S/C23H24N2O3/c1-28-22(27)23-12-17-13-6-2-3-8-16(13)20(23)25(21(17)26)11-10-15-14-7-4-5-9-18(14)24-19(15)23/h4-5,7-9,13,17,20,24H,2-3,6,10-12H2,1H3/t13-,17+,20+,23-/m0/s1
InChIKeyPOALRGMHFULZSA-XENJMXSASA-N
MW376.46 g/mol
LogP3.09
Rot. Bonds1

About methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate

methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate (PubChem CID 139124759) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate
PubChem CID139124759
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Namemethyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@H]3C(=O)N(CCc4c1[nH]c1ccccc41)[C@@H]2C1=CCCC[C@@H]13
InChIInChI=1S/C23H24N2O3/c1-28-22(27)23-12-17-13-6-2-3-8-16(13)20(23)25(21(17)26)11-10-15-14-7-4-5-9-18(14)24-19(15)23/h4-5,7-9,13,17,20,24H,2-3,6,10-12H2,1H3/t13-,17+,20+,23-/m0/s1
InChIKeyPOALRGMHFULZSA-XENJMXSASA-N
XLogP3.09
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,21S)-14-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,17-pentaene-1-carboxylate
CID 10760322
17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylic acid;methyl 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
CID 162226539
methyl (15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid
CID 171159777
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
methyl 5-benzyl-1,2,4a,6,7,12-hexahydroindolo[3,2-d][1]benzazepine-12b-carboxylate
CID 102466564
methyl 17-(1,2-dihydroxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 162980820
methyl (1S,15R,17S,18S)-17-deuterio-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 101093306
methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 170405802
methyl (16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 134974421
methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 10066724
methyl (1S,15S,17R)-17-[2-(trifluoromethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166867252
methyl 17-[2-(2-methoxyethoxymethoxy)ethyl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 20642900

Frequently Asked Questions

What is the IUPAC name of methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate?
The IUPAC name of methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate (CID 139124759) is methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate.
What is the SMILES notation for methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate?
The canonical SMILES for methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate is COC(=O)[C@@]12C[C@H]3C(=O)N(CCc4c1[nH]c1ccccc41)[C@@H]2C1=CCCC[C@@H]13.
What is the InChIKey of methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate?
The InChIKey is POALRGMHFULZSA-XENJMXSASA-N. The full InChI is InChI=1S/C23H24N2O3/c1-28-22(27)23-12-17-13-6-2-3-8-16(13)20(23)25(21(17)26)11-10-15-14-7-4-5-9-18(14)24-19(15)23/h4-5,7-9,13,17,20,24H,2-3,6,10-12H2,1H3/t13-,17+,20+,23-/m0/s1.
What are the key properties of methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate?
methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,15R,16R,22R)-14-oxo-3,13-diazahexacyclo[13.7.1.02,10.04,9.013,22.016,21]tricosa-2(10),4,6,8,20-pentaene-1-carboxylate is sourced from PubChem (CID 139124759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).