bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one)

C122H142Cl4N6O16 — CID 157485398

IUPACbis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one)
SMILESCC[C@@H](C)Oc1cc2c(cc1OCC(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OCC(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OCCCN(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OCCCN(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/2C31H37ClN2O4.2C30H34ClNO4/c2*1-6-21(2)38-29-20-27-23(18-28(29)37-17-7-16-33(3)4)19-30(35)34(25-12-14-26(36-5)15-13-25)31(27)22-8-10-24(32)11-9-22;2*1-6-20(4)36-28-17-26-22(15-27(28)35-18-19(2)3)16-29(33)32(24-11-13-25(34-5)14-12-24)30(26)21-7-9-23(31)10-8-21/h2*8-15,18,20-21,31H,6-7,16-17,19H2,1-5H3;2*7-15,17,19-20,30H,6,16,18H2,1-5H3/t2*21-,31?;2*20-,30?/m1111/s1
InChIKeyBWQPXKLGQAMPJG-ANARALCXSA-N
MW2090.32 g/mol
LogP27.55
Rot. Bonds40

About bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one)

bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one) (PubChem CID 157485398) has the molecular formula C122H142Cl4N6O16 and a molecular weight of 2090.32 g/mol. Its IUPAC name is bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one).

Molecular Properties

Compound Namebis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one)
PubChem CID157485398
Molecular FormulaC122H142Cl4N6O16
Molecular Weight2090.32 g/mol
Exact Mass2086.92
IUPAC Namebis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one)
SMILESCC[C@@H](C)Oc1cc2c(cc1OCC(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OCC(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OCCCN(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OCCCN(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/2C31H37ClN2O4.2C30H34ClNO4/c2*1-6-21(2)38-29-20-27-23(18-28(29)37-17-7-16-33(3)4)19-30(35)34(25-12-14-26(36-5)15-13-25)31(27)22-8-10-24(32)11-9-22;2*1-6-20(4)36-28-17-26-22(15-27(28)35-18-19(2)3)16-29(33)32(24-11-13-25(34-5)14-12-24)30(26)21-7-9-23(31)10-8-21/h2*8-15,18,20-21,31H,6-7,16-17,19H2,1-5H3;2*7-15,17,19-20,30H,6,16,18H2,1-5H3/t2*21-,31?;2*20-,30?/m1111/s1
InChIKeyBWQPXKLGQAMPJG-ANARALCXSA-N
XLogP27.55
TPSA198.48 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002090.32
LogP ≤ 527.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one)?
The IUPAC name of bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one) (CID 157485398) is bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one).
What is the SMILES notation for bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one)?
The canonical SMILES for bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one) is CC[C@@H](C)Oc1cc2c(cc1OCC(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OCC(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OCCCN(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OCCCN(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one)?
The InChIKey is BWQPXKLGQAMPJG-ANARALCXSA-N. The full InChI is InChI=1S/2C31H37ClN2O4.2C30H34ClNO4/c2*1-6-21(2)38-29-20-27-23(18-28(29)37-17-7-16-33(3)4)19-30(35)34(25-12-14-26(36-5)15-13-25)31(27)22-8-10-24(32)11-9-22;2*1-6-20(4)36-28-17-26-22(15-27(28)35-18-19(2)3)16-29(33)32(24-11-13-25(34-5)14-12-24)30(26)21-7-9-23(31)10-8-21/h2*8-15,18,20-21,31H,6-7,16-17,19H2,1-5H3;2*7-15,17,19-20,30H,6,16,18H2,1-5H3/t2*21-,31?;2*20-,30?/m1111/s1.
What are the key properties of bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one)?
bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one) has a molecular weight of 2090.32 g/mol, XLogP of 27.55, 40 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-[3-(dimethylamino)propoxy]-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one);bis(7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-(2-methylpropoxy)-1,4-dihydroisoquinolin-3-one) is sourced from PubChem (CID 157485398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).