[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C25H23Cl2N3O2 — CID 57391264

IUPAC[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(N1CCc2ccccc2C1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C25H23Cl2N3O2/c26-20-9-7-18(8-10-20)23(22-6-3-12-28-24(22)27)32-21-15-30(16-21)25(31)29-13-11-17-4-1-2-5-19(17)14-29/h1-10,12,21,23H,11,13-16H2
InChIKeyZDMFHODHWJIWPD-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.36
Rot. Bonds4

About [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 57391264) has the molecular formula C25H23Cl2N3O2 and a molecular weight of 468.38 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID57391264
Molecular FormulaC25H23Cl2N3O2
Molecular Weight468.38 g/mol
Exact Mass467.12
IUPAC Name[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(N1CCc2ccccc2C1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C25H23Cl2N3O2/c26-20-9-7-18(8-10-20)23(22-6-3-12-28-24(22)27)32-21-15-30(16-21)25(31)29-13-11-17-4-1-2-5-19(17)14-29/h1-10,12,21,23H,11,13-16H2
InChIKeyZDMFHODHWJIWPD-UHFFFAOYSA-N
XLogP5.36
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 57391264) is [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(N1CCc2ccccc2C1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1.
What is the InChIKey of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ZDMFHODHWJIWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2/c26-20-9-7-18(8-10-20)23(22-6-3-12-28-24(22)27)32-21-15-30(16-21)25(31)29-13-11-17-4-1-2-5-19(17)14-29/h1-10,12,21,23H,11,13-16H2.
What are the key properties of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 468.38 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 57391264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).