5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol

C23H17Cl2N9O — CID 175998755

IUPAC5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol
SMILES[N-]=[N+]=NCCc1cc(C(Nc2cc(N=[N+]=[N-])ccn2)c2cccc(Cl)c2Cl)c(O)c2ncccc12
InChIInChI=1S/C23H17Cl2N9O/c24-18-5-1-3-16(20(18)25)21(31-19-12-14(32-34-27)7-9-28-19)17-11-13(6-10-30-33-26)15-4-2-8-29-22(15)23(17)35/h1-5,7-9,11-12,21,35H,6,10H2,(H,28,31)
InChIKeyVSUXITHFYOQGIL-UHFFFAOYSA-N
MW506.36 g/mol
LogP7.64
Rot. Bonds8

About 5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol

5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol (PubChem CID 175998755) has the molecular formula C23H17Cl2N9O and a molecular weight of 506.36 g/mol. Its IUPAC name is 5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol
PubChem CID175998755
Molecular FormulaC23H17Cl2N9O
Molecular Weight506.36 g/mol
Exact Mass505.09
IUPAC Name5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol
SMILES[N-]=[N+]=NCCc1cc(C(Nc2cc(N=[N+]=[N-])ccn2)c2cccc(Cl)c2Cl)c(O)c2ncccc12
InChIInChI=1S/C23H17Cl2N9O/c24-18-5-1-3-16(20(18)25)21(31-19-12-14(32-34-27)7-9-28-19)17-11-13(6-10-30-33-26)15-4-2-8-29-22(15)23(17)35/h1-5,7-9,11-12,21,35H,6,10H2,(H,28,31)
InChIKeyVSUXITHFYOQGIL-UHFFFAOYSA-N
XLogP7.64
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', '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 5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol?
The IUPAC name of 5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol (CID 175998755) is 5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol.
What is the SMILES notation for 5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol?
The canonical SMILES for 5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol is [N-]=[N+]=NCCc1cc(C(Nc2cc(N=[N+]=[N-])ccn2)c2cccc(Cl)c2Cl)c(O)c2ncccc12.
What is the InChIKey of 5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol?
The InChIKey is VSUXITHFYOQGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N9O/c24-18-5-1-3-16(20(18)25)21(31-19-12-14(32-34-27)7-9-28-19)17-11-13(6-10-30-33-26)15-4-2-8-29-22(15)23(17)35/h1-5,7-9,11-12,21,35H,6,10H2,(H,28,31).
What are the key properties of 5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol?
5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol has a molecular weight of 506.36 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azidoethyl)-7-[[(4-azido-2-pyridinyl)amino]-(2,3-dichlorophenyl)methyl]quinolin-8-ol is sourced from PubChem (CID 175998755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).