[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone

C22H20ClN3O3 — CID 9405341

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone
SMILESO=C(c1cc(Cl)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H20ClN3O3/c23-21-12-17(16-3-1-2-4-18(16)24-21)22(27)26-9-7-25(8-10-26)13-15-5-6-19-20(11-15)29-14-28-19/h1-6,11-12H,7-10,13-14H2
InChIKeyDABCQOBOOUSBIX-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.57
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone (PubChem CID 9405341) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone
PubChem CID9405341
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone
SMILESO=C(c1cc(Cl)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H20ClN3O3/c23-21-12-17(16-3-1-2-4-18(16)24-21)22(27)26-9-7-25(8-10-26)13-15-5-6-19-20(11-15)29-14-28-19/h1-6,11-12H,7-10,13-14H2
InChIKeyDABCQOBOOUSBIX-UHFFFAOYSA-N
XLogP3.57
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone (CID 9405341) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone is O=C(c1cc(Cl)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone?
The InChIKey is DABCQOBOOUSBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-21-12-17(16-3-1-2-4-18(16)24-21)22(27)26-9-7-25(8-10-26)13-15-5-6-19-20(11-15)29-14-28-19/h1-6,11-12H,7-10,13-14H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone has a molecular weight of 409.87 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-chloroquinolin-4-yl)methanone is sourced from PubChem (CID 9405341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).