11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid

C22H14N2O4 — CID 73198810

IUPAC11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid
SMILESO=C(O)C1=Cc2c([nH]c3ccccc23)C(C(=O)O)=Cc2c1[nH]c1ccccc21
InChIInChI=1S/C22H14N2O4/c25-21(26)15-9-13-11-5-1-3-7-17(11)23-19(13)16(22(27)28)10-14-12-6-2-4-8-18(12)24-20(14)15/h1-10,23-24H,(H,25,26)(H,27,28)
InChIKeyJYSFAFDJULVEED-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.21
Rot. Bonds2

About 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid

11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid (PubChem CID 73198810) has the molecular formula C22H14N2O4 and a molecular weight of 370.36 g/mol. Its IUPAC name is 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid.

Molecular Properties

Compound Name11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid
PubChem CID73198810
Molecular FormulaC22H14N2O4
Molecular Weight370.36 g/mol
Exact Mass370.10
IUPAC Name11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid
SMILESO=C(O)C1=Cc2c([nH]c3ccccc23)C(C(=O)O)=Cc2c1[nH]c1ccccc21
InChIInChI=1S/C22H14N2O4/c25-21(26)15-9-13-11-5-1-3-7-17(11)23-19(13)16(22(27)28)10-14-12-6-2-4-8-18(12)24-20(14)15/h1-10,23-24H,(H,25,26)(H,27,28)
InChIKeyJYSFAFDJULVEED-UHFFFAOYSA-N
XLogP4.21
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid with MolForge

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Related Compounds

13-methoxycarbonyl-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2-carboxylic acid
CID 74052599
9H-carbazole;carbonic acid
CID 67577328
2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
CID 90862980
benzoic acid;9H-carbazole
CID 162147282
(4S)-4-(1H-indol-3-yl)-5-oxo-4,6-dihydro-3H-azepino[4,5-b]indole-2-carboxylic acid
CID 163035827
2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443
1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
CID 66768541
propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223167
9H-carbazole;propanoic acid
CID 68841226
3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate
CID 90738927
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
5,10-dihydro-4H-thieno[3,2-a]carbazole-2-carboxylic acid
CID 83985773

Frequently Asked Questions

What is the IUPAC name of 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid?
The IUPAC name of 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid (CID 73198810) is 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid.
What is the SMILES notation for 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid?
The canonical SMILES for 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid is O=C(O)C1=Cc2c([nH]c3ccccc23)C(C(=O)O)=Cc2c1[nH]c1ccccc21.
What is the InChIKey of 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid?
The InChIKey is JYSFAFDJULVEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4/c25-21(26)15-9-13-11-5-1-3-7-17(11)23-19(13)16(22(27)28)10-14-12-6-2-4-8-18(12)24-20(14)15/h1-10,23-24H,(H,25,26)(H,27,28).
What are the key properties of 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid?
11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid has a molecular weight of 370.36 g/mol, XLogP of 4.21, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid is sourced from PubChem (CID 73198810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).