6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

C25H29Cl2N3O3 — CID 15230559

IUPAC6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Cl)cc2CCN1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C25H29Cl2N3O3/c26-19-3-4-21-18(15-19)5-8-30(25(21)31)7-2-1-6-28-9-11-29(12-10-28)22-16-20(27)17-23-24(22)33-14-13-32-23/h3-4,15-17H,1-2,5-14H2
InChIKeyORUYRDQZAWUYEB-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.37
Rot. Bonds6

About 6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 15230559) has the molecular formula C25H29Cl2N3O3 and a molecular weight of 490.43 g/mol. Its IUPAC name is 6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
PubChem CID15230559
Molecular FormulaC25H29Cl2N3O3
Molecular Weight490.43 g/mol
Exact Mass489.16
IUPAC Name6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Cl)cc2CCN1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C25H29Cl2N3O3/c26-19-3-4-21-18(15-19)5-8-30(25(21)31)7-2-1-6-28-9-11-29(12-10-28)22-16-20(27)17-23-24(22)33-14-13-32-23/h3-4,15-17H,1-2,5-14H2
InChIKeyORUYRDQZAWUYEB-UHFFFAOYSA-N
XLogP4.37
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (CID 15230559) is 6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(Cl)cc2CCN1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1.
What is the InChIKey of 6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ORUYRDQZAWUYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O3/c26-19-3-4-21-18(15-19)5-8-30(25(21)31)7-2-1-6-28-9-11-29(12-10-28)22-16-20(27)17-23-24(22)33-14-13-32-23/h3-4,15-17H,1-2,5-14H2.
What are the key properties of 6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 490.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 15230559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).