5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol

C23H20ClN3O2 — CID 2977478

IUPAC5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol
SMILESCCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3
InChIKeyRDJCCPWITAIICC-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.59
Rot. Bonds6

About 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol

5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol (PubChem CID 2977478) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol
PubChem CID2977478
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol
SMILESCCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIInChI=1S/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3
InChIKeyRDJCCPWITAIICC-UHFFFAOYSA-N
XLogP5.59
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol?
The IUPAC name of 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol (CID 2977478) is 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol.
What is the SMILES notation for 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol?
The canonical SMILES for 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol is CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1.
What is the InChIKey of 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol?
The InChIKey is RDJCCPWITAIICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3.
What are the key properties of 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol?
5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol has a molecular weight of 405.89 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 2977478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).