7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol

C20H24N4O+2 — CID 6920079

IUPAC7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol
SMILESC[NH+]1CC[NH+]([C@@H](c2ccncc2)c2ccc3cccnc3c2O)CC1
InChIInChI=1S/C20H22N4O/c1-23-11-13-24(14-12-23)19(16-6-9-21-10-7-16)17-5-4-15-3-2-8-22-18(15)20(17)25/h2-10,19,25H,11-14H2,1H3/p+2/t19-/m0/s1
InChIKeyNQXCTRCPZLXMMO-IBGZPJMESA-P
MW336.44 g/mol
LogP-0.16
Rot. Bonds3

About 7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol

7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol (PubChem CID 6920079) has the molecular formula C20H24N4O+2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol
PubChem CID6920079
Molecular FormulaC20H24N4O+2
Molecular Weight336.44 g/mol
Exact Mass336.19
IUPAC Name7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol
SMILESC[NH+]1CC[NH+]([C@@H](c2ccncc2)c2ccc3cccnc3c2O)CC1
InChIInChI=1S/C20H22N4O/c1-23-11-13-24(14-12-23)19(16-6-9-21-10-7-16)17-5-4-15-3-2-8-22-18(15)20(17)25/h2-10,19,25H,11-14H2,1H3/p+2/t19-/m0/s1
InChIKeyNQXCTRCPZLXMMO-IBGZPJMESA-P
XLogP-0.16
TPSA54.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(R)-piperidin-1-ium-1-yl(pyridin-4-yl)methyl]quinolin-8-ol
CID 7122108
7-[(R)-piperidin-1-ium-1-yl-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 6988629
7-[(R)-(3-hydroxyphenyl)-pyrrolidin-1-ium-1-ylmethyl]quinolin-8-ol
CID 6920074
7-[piperidin-1-ium-1-yl(pyridin-2-yl)methyl]quinolin-8-ol
CID 5092864
7-[(S)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 7565070
(8-hydroxyquinolin-7-yl)methanediol
CID 145367917
7-[2-(6-methyl-2-pyridinyl)-1-pyridin-4-ylethyl]quinolin-8-ol
CID 58543223
7-[(4-ethoxyanilino)-pyridin-4-ylmethyl]quinolin-8-ol
CID 16644263
7-[pyridin-4-yl-(2,4,5-trichloroanilino)methyl]quinolin-8-ol
CID 19233022
7-[amino(phenyl)methyl]quinolin-8-ol
CID 118080370
7-[(S)-(2-methoxy-5-methylanilino)-pyridin-4-ylmethyl]quinolin-8-ol
CID 35026479
7-[(S)-pyridin-3-yl(pyrrolidin-1-yl)methyl]quinolin-8-ol
CID 675468

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol?
The IUPAC name of 7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol (CID 6920079) is 7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol.
What is the SMILES notation for 7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol?
The canonical SMILES for 7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol is C[NH+]1CC[NH+]([C@@H](c2ccncc2)c2ccc3cccnc3c2O)CC1.
What is the InChIKey of 7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol?
The InChIKey is NQXCTRCPZLXMMO-IBGZPJMESA-P. The full InChI is InChI=1S/C20H22N4O/c1-23-11-13-24(14-12-23)19(16-6-9-21-10-7-16)17-5-4-15-3-2-8-22-18(15)20(17)25/h2-10,19,25H,11-14H2,1H3/p+2/t19-/m0/s1.
What are the key properties of 7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol?
7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol has a molecular weight of 336.44 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-(4-methylpiperazine-1,4-diium-1-yl)-pyridin-4-ylmethyl]quinolin-8-ol is sourced from PubChem (CID 6920079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).