(1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile

C21H20N4O — CID 134956465

IUPAC(1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile
SMILESN#CC12CN3CCC[C@@]4(CC[C@]5(C#N)Nc6ccccc6[C@@]15[C@@H]34)CC2=O
InChIInChI=1S/C21H20N4O/c22-11-19-13-25-9-3-6-18(10-16(19)26)7-8-20(12-23)21(19,17(18)25)14-4-1-2-5-15(14)24-20/h1-2,4-5,17,24H,3,6-10,13H2/t17-,18+,19?,20+,21+/m0/s1
InChIKeyYSJOYMLTEWOKNR-POFDQXHJSA-N
MW344.42 g/mol
LogP2.35
Rot. Bonds

About (1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile

(1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile (PubChem CID 134956465) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile.

Molecular Properties

Compound Name(1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile
PubChem CID134956465
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile
SMILESN#CC12CN3CCC[C@@]4(CC[C@]5(C#N)Nc6ccccc6[C@@]15[C@@H]34)CC2=O
InChIInChI=1S/C21H20N4O/c22-11-19-13-25-9-3-6-18(10-16(19)26)7-8-20(12-23)21(19,17(18)25)14-4-1-2-5-15(14)24-20/h1-2,4-5,17,24H,3,6-10,13H2/t17-,18+,19?,20+,21+/m0/s1
InChIKeyYSJOYMLTEWOKNR-POFDQXHJSA-N
XLogP2.35
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile with MolForge

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Related Compounds

(1S,9R,16S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-13,18-dione
CID 101287753
(1R,4R,12R,13S,16R,18R)-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-triene
CID 20843379
(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 101140179
methyl (1R,9S,16R,18S,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 162941339
methyl (1R,12R,19R)-12-[(1S)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 162847858
methyl 11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 5150009
18-(1-methoxyethenyl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 163098338
methyl (12R,19R)-12-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 11484957
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
6-[(3S)-2-oxospiro[1H-indole-3,3'-piperidine]-1'-yl]pyridine-2-carbonitrile
CID 95720653
methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768

Frequently Asked Questions

What is the IUPAC name of (1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile?
The IUPAC name of (1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile (CID 134956465) is (1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile.
What is the SMILES notation for (1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile?
The canonical SMILES for (1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile is N#CC12CN3CCC[C@@]4(CC[C@]5(C#N)Nc6ccccc6[C@@]15[C@@H]34)CC2=O.
What is the InChIKey of (1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile?
The InChIKey is YSJOYMLTEWOKNR-POFDQXHJSA-N. The full InChI is InChI=1S/C21H20N4O/c22-11-19-13-25-9-3-6-18(10-16(19)26)7-8-20(12-23)21(19,17(18)25)14-4-1-2-5-15(14)24-20/h1-2,4-5,17,24H,3,6-10,13H2/t17-,18+,19?,20+,21+/m0/s1.
What are the key properties of (1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile?
(1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile has a molecular weight of 344.42 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12S,13S)-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4,16-dicarbonitrile is sourced from PubChem (CID 134956465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).