7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

C36H46ClN3O3 — CID 58437627

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCCNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C36H46ClN3O3/c1-6-24(3)43-34-22-32-27(20-33(34)42-5)21-35(41)40(36(32)26-10-12-28(37)13-11-26)31-18-16-30(17-19-31)39(4)23-25-8-14-29(15-9-25)38-7-2/h10-13,16-20,22,24-25,29,36,38H,6-9,14-15,21,23H2,1-5H3/t24-,25?,29?,36?/m1/s1
InChIKeyNHJBFVAZLNVPEB-ATXVKEFZSA-N
MW604.24 g/mol
LogP7.81
Rot. Bonds11

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437627) has the molecular formula C36H46ClN3O3 and a molecular weight of 604.24 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437627
Molecular FormulaC36H46ClN3O3
Molecular Weight604.24 g/mol
Exact Mass603.32
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCCNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C36H46ClN3O3/c1-6-24(3)43-34-22-32-27(20-33(34)42-5)21-35(41)40(36(32)26-10-12-28(37)13-11-26)31-18-16-30(17-19-31)39(4)23-25-8-14-29(15-9-25)38-7-2/h10-13,16-20,22,24-25,29,36,38H,6-9,14-15,21,23H2,1-5H3/t24-,25?,29?,36?/m1/s1
InChIKeyNHJBFVAZLNVPEB-ATXVKEFZSA-N
XLogP7.81
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.24
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 58437627) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CCNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is NHJBFVAZLNVPEB-ATXVKEFZSA-N. The full InChI is InChI=1S/C36H46ClN3O3/c1-6-24(3)43-34-22-32-27(20-33(34)42-5)21-35(41)40(36(32)26-10-12-28(37)13-11-26)31-18-16-30(17-19-31)39(4)23-25-8-14-29(15-9-25)38-7-2/h10-13,16-20,22,24-25,29,36,38H,6-9,14-15,21,23H2,1-5H3/t24-,25?,29?,36?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 604.24 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).