7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol

C27H25ClN4O3 — CID 171148373

IUPAC7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol
SMILESOc1c(C(c2ccccn2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(Cl)c2cccnc12
InChIInChI=1S/C27H25ClN4O3/c28-21-15-20(27(33)25-19(21)4-3-9-30-25)26(22-5-1-2-8-29-22)32-12-10-31(11-13-32)16-18-6-7-23-24(14-18)35-17-34-23/h1-9,14-15,26,33H,10-13,16-17H2
InChIKeyKHEYTFVKXZEGSF-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.62
Rot. Bonds5

About 7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol

7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol (PubChem CID 171148373) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is 7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol.

Molecular Properties

Compound Name7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol
PubChem CID171148373
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol
SMILESOc1c(C(c2ccccn2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(Cl)c2cccnc12
InChIInChI=1S/C27H25ClN4O3/c28-21-15-20(27(33)25-19(21)4-3-9-30-25)26(22-5-1-2-8-29-22)32-12-10-31(11-13-32)16-18-6-7-23-24(14-18)35-17-34-23/h1-9,14-15,26,33H,10-13,16-17H2
InChIKeyKHEYTFVKXZEGSF-UHFFFAOYSA-N
XLogP4.62
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-7-[pyridin-2-yl(pyrrolidin-1-yl)methyl]quinolin-8-ol
CID 4131766
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine
CID 3229292
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
CID 134106756
5-chloro-7-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]quinolin-8-ol
CID 1181700
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
5-chloro-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 716609
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol
CID 5185434
5-chloro-7-[(S)-(4-ethylpiperazine-1,4-diium-1-yl)-pyridin-2-ylmethyl]quinolin-8-ol
CID 7762088
5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-ol;dihydrochloride
CID 131888000
2-(3-aminopiperidin-1-yl)-N-[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]acetamide
CID 171434000

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol?
The IUPAC name of 7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol (CID 171148373) is 7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol.
What is the SMILES notation for 7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol?
The canonical SMILES for 7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol is Oc1c(C(c2ccccn2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(Cl)c2cccnc12.
What is the InChIKey of 7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol?
The InChIKey is KHEYTFVKXZEGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c28-21-15-20(27(33)25-19(21)4-3-9-30-25)26(22-5-1-2-8-29-22)32-12-10-31(11-13-32)16-18-6-7-23-24(14-18)35-17-34-23/h1-9,14-15,26,33H,10-13,16-17H2.
What are the key properties of 7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol?
7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol has a molecular weight of 488.98 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethyl]-5-chloroquinolin-8-ol is sourced from PubChem (CID 171148373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).