7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

C38H43ClN4O4 — CID 58437779

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(CCN3CCOCC3)Cc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C38H43ClN4O4/c1-4-27(2)47-36-25-34-30(23-35(36)45-3)24-37(44)43(38(34)29-5-7-31(39)8-6-29)33-11-9-32(10-12-33)42(26-28-13-15-40-16-14-28)18-17-41-19-21-46-22-20-41/h5-16,23,25,27,38H,4,17-22,24,26H2,1-3H3/t27-,38?/m1/s1
InChIKeyXLEPUYFEPCHSRB-FFTVHEIDSA-N
MW655.24 g/mol
LogP6.94
Rot. Bonds12

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 58437779) has the molecular formula C38H43ClN4O4 and a molecular weight of 655.24 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID58437779
Molecular FormulaC38H43ClN4O4
Molecular Weight655.24 g/mol
Exact Mass654.30
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(CCN3CCOCC3)Cc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C38H43ClN4O4/c1-4-27(2)47-36-25-34-30(23-35(36)45-3)24-37(44)43(38(34)29-5-7-31(39)8-6-29)33-11-9-32(10-12-33)42(26-28-13-15-40-16-14-28)18-17-41-19-21-46-22-20-41/h5-16,23,25,27,38H,4,17-22,24,26H2,1-3H3/t27-,38?/m1/s1
InChIKeyXLEPUYFEPCHSRB-FFTVHEIDSA-N
XLogP6.94
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.24
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 58437779) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(CCN3CCOCC3)Cc3ccncc3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is XLEPUYFEPCHSRB-FFTVHEIDSA-N. The full InChI is InChI=1S/C38H43ClN4O4/c1-4-27(2)47-36-25-34-30(23-35(36)45-3)24-37(44)43(38(34)29-5-7-31(39)8-6-29)33-11-9-32(10-12-33)42(26-28-13-15-40-16-14-28)18-17-41-19-21-46-22-20-41/h5-16,23,25,27,38H,4,17-22,24,26H2,1-3H3/t27-,38?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 655.24 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).