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

C21H22N2O3 — CID 10760322

IUPACmethyl (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
SMILESCOC(=O)[C@@]12CCC=C3CCC(=O)N(CCc4c1[nH]c1ccccc41)[C@@H]32
InChIInChI=1S/C21H22N2O3/c1-26-20(25)21-11-4-5-13-8-9-17(24)23(19(13)21)12-10-15-14-6-2-3-7-16(14)22-18(15)21/h2-3,5-7,19,22H,4,8-12H2,1H3/t19-,21-/m0/s1
InChIKeyKYRGWKNDRANXFP-FPOVZHCZSA-N
MW350.42 g/mol
LogP2.85
Rot. Bonds1

About 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

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 (PubChem CID 10760322) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10760322
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12CCC=C3CCC(=O)N(CCc4c1[nH]c1ccccc41)[C@@H]32
InChIInChI=1S/C21H22N2O3/c1-26-20(25)21-11-4-5-13-8-9-17(24)23(19(13)21)12-10-15-14-6-2-3-7-16(14)22-18(15)21/h2-3,5-7,19,22H,4,8-12H2,1H3/t19-,21-/m0/s1
InChIKeyKYRGWKNDRANXFP-FPOVZHCZSA-N
XLogP2.85
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl 5-benzyl-1,2,4a,6,7,12-hexahydroindolo[3,2-d][1]benzazepine-12b-carboxylate
CID 102466564
methyl (1S,21R)-18-tri(propan-2-yl)silyloxy-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-2(10),4,6,8,15,17-hexaene-1-carboxylate
CID 71768177
methyl (8R,8aS)-1-(2-hydroxyethyl)-8-(1H-indol-2-yl)-2-oxo-4,6,7,8a-tetrahydro-3H-quinoline-8-carboxylate
CID 10809045
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 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 134990220
methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 170405802
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 (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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12CCC=C3CCC(=O)N(CCc4c1[nH]c1ccccc41)[C@@H]32.
What is the InChIKey of 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?
The InChIKey is KYRGWKNDRANXFP-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-20(25)21-11-4-5-13-8-9-17(24)23(19(13)21)12-10-15-14-6-2-3-7-16(14)22-18(15)21/h2-3,5-7,19,22H,4,8-12H2,1H3/t19-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 350.42 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10760322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).