7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid

C21H9N3O5 — CID 7730284

IUPAC7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid
SMILESN#Cc1ccc2nc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c(=O)n3c2c1)c54
InChIInChI=1S/C21H9N3O5/c22-8-9-1-6-14-15(7-9)24-18(23-14)10-2-4-12(20(26)27)17-13(21(28)29)5-3-11(16(10)17)19(24)25/h1-7H,(H,26,27)(H,28,29)
InChIKeyRJAIGJKLHGILBT-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.86
Rot. Bonds2

About 7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid

7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid (PubChem CID 7730284) has the molecular formula C21H9N3O5 and a molecular weight of 383.32 g/mol. Its IUPAC name is 7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid.

Molecular Properties

Compound Name7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid
PubChem CID7730284
Molecular FormulaC21H9N3O5
Molecular Weight383.32 g/mol
Exact Mass383.05
IUPAC Name7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid
SMILESN#Cc1ccc2nc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c(=O)n3c2c1)c54
InChIInChI=1S/C21H9N3O5/c22-8-9-1-6-14-15(7-9)24-18(23-14)10-2-4-12(20(26)27)17-13(21(28)29)5-3-11(16(10)17)19(24)25/h1-7H,(H,26,27)(H,28,29)
InChIKeyRJAIGJKLHGILBT-UHFFFAOYSA-N
XLogP2.86
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid with MolForge

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Related Compounds

11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid
CID 3467590
bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene
CID 159305162
7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile
CID 140726026
11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbonitrile;11-oxo-17-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile;11-oxo-17-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6,15-dicarbonitrile;toluene
CID 159720545
6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
CID 146510594
phenyl 2-[11,16-dioxo-20-(2-oxo-2-phenoxyethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaen-7-yl]acetate
CID 154985400
17-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-15-carbonitrile
CID 121425929
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
13,26-dioxo-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-8,9,21,22-tetracarbonitrile
CID 70876942
29-methoxy-10-methyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 58185794
6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide
CID 134402497
4-cyano-2-iodobenzoic acid
CID 53404296

Frequently Asked Questions

What is the IUPAC name of 7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid?
The IUPAC name of 7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid (CID 7730284) is 7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid.
What is the SMILES notation for 7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid?
The canonical SMILES for 7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid is N#Cc1ccc2nc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c(=O)n3c2c1)c54.
What is the InChIKey of 7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid?
The InChIKey is RJAIGJKLHGILBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9N3O5/c22-8-9-1-6-14-15(7-9)24-18(23-14)10-2-4-12(20(26)27)17-13(21(28)29)5-3-11(16(10)17)19(24)25/h1-7H,(H,26,27)(H,28,29).
What are the key properties of 7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid?
7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid has a molecular weight of 383.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-15,17-dicarboxylic acid is sourced from PubChem (CID 7730284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).