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

C23H16N2O4 — CID 74052599

IUPAC13-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
SMILESCOC(=O)C1=Cc2c([nH]c3ccccc23)C(C(=O)O)=Cc2c1[nH]c1ccccc21
InChIInChI=1S/C23H16N2O4/c1-29-23(28)17-11-15-13-7-3-4-8-18(13)24-20(15)16(22(26)27)10-14-12-6-2-5-9-19(12)25-21(14)17/h2-11,24-25H,1H3,(H,26,27)
InChIKeyHRCWZKWCFDIXMA-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.30
Rot. Bonds2

About 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

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 (PubChem CID 74052599) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID74052599
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name13-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
SMILESCOC(=O)C1=Cc2c([nH]c3ccccc23)C(C(=O)O)=Cc2c1[nH]c1ccccc21
InChIInChI=1S/C23H16N2O4/c1-29-23(28)17-11-15-13-7-3-4-8-18(13)24-20(15)16(22(26)27)10-14-12-6-2-5-9-19(12)25-21(14)17/h2-11,24-25H,1H3,(H,26,27)
InChIKeyHRCWZKWCFDIXMA-UHFFFAOYSA-N
XLogP4.30
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=Cc2c([nH]c3ccccc23)C(C(=O)O)=Cc2c1[nH]c1ccccc21.
What is the InChIKey of 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?
The InChIKey is HRCWZKWCFDIXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4/c1-29-23(28)17-11-15-13-7-3-4-8-18(13)24-20(15)16(22(26)27)10-14-12-6-2-5-9-19(12)25-21(14)17/h2-11,24-25H,1H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 384.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74052599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).