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

C34H36ClN3O3 — CID 58437653

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(CC)Cc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C34H36ClN3O3/c1-5-23(3)41-32-21-30-26(19-31(32)40-4)20-33(39)38(34(30)25-7-9-27(35)10-8-25)29-13-11-28(12-14-29)37(6-2)22-24-15-17-36-18-16-24/h7-19,21,23,34H,5-6,20,22H2,1-4H3/t23-,34?/m1/s1
InChIKeyXUAWKMIBBCCTFC-KJLUBMIJSA-N
MW570.13 g/mol
LogP7.63
Rot. Bonds10

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

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437653) has the molecular formula C34H36ClN3O3 and a molecular weight of 570.13 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437653
Molecular FormulaC34H36ClN3O3
Molecular Weight570.13 g/mol
Exact Mass569.24
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(CC)Cc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C34H36ClN3O3/c1-5-23(3)41-32-21-30-26(19-31(32)40-4)20-33(39)38(34(30)25-7-9-27(35)10-8-25)29-13-11-28(12-14-29)37(6-2)22-24-15-17-36-18-16-24/h7-19,21,23,34H,5-6,20,22H2,1-4H3/t23-,34?/m1/s1
InChIKeyXUAWKMIBBCCTFC-KJLUBMIJSA-N
XLogP7.63
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.13
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 58437653) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(CC)Cc3ccncc3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is XUAWKMIBBCCTFC-KJLUBMIJSA-N. The full InChI is InChI=1S/C34H36ClN3O3/c1-5-23(3)41-32-21-30-26(19-31(32)40-4)20-33(39)38(34(30)25-7-9-27(35)10-8-25)29-13-11-28(12-14-29)37(6-2)22-24-15-17-36-18-16-24/h7-19,21,23,34H,5-6,20,22H2,1-4H3/t23-,34?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 570.13 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).