5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol

C21H23ClN4O — CID 3516032

IUPAC5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol
SMILESCCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIInChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3
InChIKeyXAFSFXYJOJWLJD-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.72
Rot. Bonds4

About 5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol

5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol (PubChem CID 3516032) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol
PubChem CID3516032
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol
SMILESCCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIInChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3
InChIKeyXAFSFXYJOJWLJD-UHFFFAOYSA-N
XLogP3.72
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.72
H-Bond Donors ≤ 51
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-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol?
The IUPAC name of 5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol (CID 3516032) is 5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol.
What is the SMILES notation for 5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol?
The canonical SMILES for 5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol is CCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1.
What is the InChIKey of 5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol?
The InChIKey is XAFSFXYJOJWLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3.
What are the key properties of 5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol?
5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol has a molecular weight of 382.90 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-ethylpiperazin-1-yl)-pyridin-3-ylmethyl]quinolin-8-ol is sourced from PubChem (CID 3516032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).