4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C18H15Cl2N5O3 — CID 10025114

IUPAC4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILES[N-]=[N+]=Nc1ccc(CC(=O)NC2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C18H15Cl2N5O3/c19-10-6-12(20)17-13(7-10)22-15(18(27)28)8-14(17)23-16(26)5-9-1-3-11(4-2-9)24-25-21/h1-4,6-7,14-15,22H,5,8H2,(H,23,26)(H,27,28)
InChIKeyOVAIIHUWSLJJPO-UHFFFAOYSA-N
MW420.26 g/mol
LogP4.60
Rot. Bonds5

About 4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 10025114) has the molecular formula C18H15Cl2N5O3 and a molecular weight of 420.26 g/mol. Its IUPAC name is 4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID10025114
Molecular FormulaC18H15Cl2N5O3
Molecular Weight420.26 g/mol
Exact Mass419.06
IUPAC Name4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILES[N-]=[N+]=Nc1ccc(CC(=O)NC2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C18H15Cl2N5O3/c19-10-6-12(20)17-13(7-10)22-15(18(27)28)8-14(17)23-16(26)5-9-1-3-11(4-2-9)24-25-21/h1-4,6-7,14-15,22H,5,8H2,(H,23,26)(H,27,28)
InChIKeyOVAIIHUWSLJJPO-UHFFFAOYSA-N
XLogP4.60
TPSA127.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 10025114) is 4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is [N-]=[N+]=Nc1ccc(CC(=O)NC2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1.
What is the InChIKey of 4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is OVAIIHUWSLJJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O3/c19-10-6-12(20)17-13(7-10)22-15(18(27)28)8-14(17)23-16(26)5-9-1-3-11(4-2-9)24-25-21/h1-4,6-7,14-15,22H,5,8H2,(H,23,26)(H,27,28).
What are the key properties of 4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 420.26 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-azidophenyl)acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 10025114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).