5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid

C22H18N4O4 — CID 91066639

IUPAC5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid
SMILESCCONC1=CCn2c(C(=O)Nc3ccc(C#N)cc3C(=O)O)cc3cccc1c32
InChIInChI=1S/C22H18N4O4/c1-2-30-25-18-8-9-26-19(11-14-4-3-5-15(18)20(14)26)21(27)24-17-7-6-13(12-23)10-16(17)22(28)29/h3-8,10-11,25H,2,9H2,1H3,(H,24,27)(H,28,29)
InChIKeyDVZNCTDUCLTDGS-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.36
Rot. Bonds6

About 5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid

5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid (PubChem CID 91066639) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid
PubChem CID91066639
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid
SMILESCCONC1=CCn2c(C(=O)Nc3ccc(C#N)cc3C(=O)O)cc3cccc1c32
InChIInChI=1S/C22H18N4O4/c1-2-30-25-18-8-9-26-19(11-14-4-3-5-15(18)20(14)26)21(27)24-17-7-6-13(12-23)10-16(17)22(28)29/h3-8,10-11,25H,2,9H2,1H3,(H,24,27)(H,28,29)
InChIKeyDVZNCTDUCLTDGS-UHFFFAOYSA-N
XLogP3.36
TPSA116.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid (CID 91066639) is 5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid is CCONC1=CCn2c(C(=O)Nc3ccc(C#N)cc3C(=O)O)cc3cccc1c32.
What is the InChIKey of 5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid?
The InChIKey is DVZNCTDUCLTDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-2-30-25-18-8-9-26-19(11-14-4-3-5-15(18)20(14)26)21(27)24-17-7-6-13(12-23)10-16(17)22(28)29/h3-8,10-11,25H,2,9H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid?
5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid has a molecular weight of 402.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[9-(ethoxyamino)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 91066639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).