5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid

C26H26ClN9O3 — CID 123955730

About 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid

5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid (PubChem CID 123955730) has the molecular formula C26H26ClN9O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
• PubChem CID: 123955730
• Molecular Formula: C26H26ClN9O3
• Molecular Weight: 548.01 g/mol
• Exact Mass: 547.18
• IUPAC Name: 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
• SMILES: Nc1ccc2c(c1)NC(C(=O)O)CCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
• InChI: InChI=1S/C26H26ClN9O3/c27-16-6-9-23(36-14-30-34-35-36)15(11-16)5-10-24(37)32-19-3-1-2-4-20(26(38)39)31-21-12-17(28)7-8-18(21)22-13-29-25(19)33-22/h5-14,19-20,31H,1-4,28H2,(H,29,33)(H,32,37)(H,38,39)
• InChIKey: ZGPRUUAYYRLCEU-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 176.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.01
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?

The IUPAC name of 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid (CID 123955730) is 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid.

What is the SMILES notation for 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?

The canonical SMILES for 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid is Nc1ccc2c(c1)NC(C(=O)O)CCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.

What is the InChIKey of 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?

The InChIKey is ZGPRUUAYYRLCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O3/c27-16-6-9-23(36-14-30-34-35-36)15(11-16)5-10-24(37)32-19-3-1-2-4-20(26(38)39)31-21-12-17(28)7-8-18(21)22-13-29-25(19)33-22/h5-14,19-20,31H,1-4,28H2,(H,29,33)(H,32,37)(H,38,39).

What are the key properties of 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?

5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid has a molecular weight of 548.01 g/mol, XLogP of 3.60, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid is sourced from PubChem (CID 123955730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).