2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one

C32H36Cl2N2O5 — CID 58437709

IUPAC2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1OCCCN1CCOCC1)C(=O)C2
InChIInChI=1S/C32H36Cl2N2O5/c1-3-39-29-18-23-19-31(37)36(32(22-6-8-24(33)9-7-22)26(23)21-30(29)40-4-2)27-20-25(34)10-11-28(27)41-15-5-12-35-13-16-38-17-14-35/h6-11,18,20-21,32H,3-5,12-17,19H2,1-2H3
InChIKeyNFHXBIXVQYVNLG-UHFFFAOYSA-N
MW599.56 g/mol
LogP6.57
Rot. Bonds11

About 2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one

2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437709) has the molecular formula C32H36Cl2N2O5 and a molecular weight of 599.56 g/mol. Its IUPAC name is 2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437709
Molecular FormulaC32H36Cl2N2O5
Molecular Weight599.56 g/mol
Exact Mass598.20
IUPAC Name2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1OCCCN1CCOCC1)C(=O)C2
InChIInChI=1S/C32H36Cl2N2O5/c1-3-39-29-18-23-19-31(37)36(32(22-6-8-24(33)9-7-22)26(23)21-30(29)40-4-2)27-20-25(34)10-11-28(27)41-15-5-12-35-13-16-38-17-14-35/h6-11,18,20-21,32H,3-5,12-17,19H2,1-2H3
InChIKeyNFHXBIXVQYVNLG-UHFFFAOYSA-N
XLogP6.57
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one (CID 58437709) is 2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1OCCCN1CCOCC1)C(=O)C2.
What is the InChIKey of 2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is NFHXBIXVQYVNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N2O5/c1-3-39-29-18-23-19-31(37)36(32(22-6-8-24(33)9-7-22)26(23)21-30(29)40-4-2)27-20-25(34)10-11-28(27)41-15-5-12-35-13-16-38-17-14-35/h6-11,18,20-21,32H,3-5,12-17,19H2,1-2H3.
What are the key properties of 2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one?
2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 599.56 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).