7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide

C48H39Cl2N3O5 — CID 91555841

IUPAC7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide
SMILESCC(Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)c1ccccc1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
InChIInChI=1S/C48H39Cl2N3O5/c1-30(21-31-7-12-34(13-8-31)35-14-9-32(26-51)10-15-35)52-47(54)43-23-38-24-44-45(25-39(38)27-53(43)48(55)37-5-3-2-4-6-37)58-46(29-57-44)36-16-18-40(19-17-36)56-28-33-11-20-41(49)42(50)22-33/h2-20,22,24-25,30,43,46H,21,23,27-29H2,1H3,(H,52,54)
InChIKeyRLGMBCDDJFYMOA-UHFFFAOYSA-N
MW808.76 g/mol
LogP9.94
Rot. Bonds10

About 7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide

7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide (PubChem CID 91555841) has the molecular formula C48H39Cl2N3O5 and a molecular weight of 808.76 g/mol. Its IUPAC name is 7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide.

Molecular Properties

Compound Name7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide
PubChem CID91555841
Molecular FormulaC48H39Cl2N3O5
Molecular Weight808.76 g/mol
Exact Mass807.23
IUPAC Name7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide
SMILESCC(Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)c1ccccc1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
InChIInChI=1S/C48H39Cl2N3O5/c1-30(21-31-7-12-34(13-8-31)35-14-9-32(26-51)10-15-35)52-47(54)43-23-38-24-44-45(25-39(38)27-53(43)48(55)37-5-3-2-4-6-37)58-46(29-57-44)36-16-18-40(19-17-36)56-28-33-11-20-41(49)42(50)22-33/h2-20,22,24-25,30,43,46H,21,23,27-29H2,1H3,(H,52,54)
InChIKeyRLGMBCDDJFYMOA-UHFFFAOYSA-N
XLogP9.94
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.76
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?
The IUPAC name of 7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide (CID 91555841) is 7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide.
What is the SMILES notation for 7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?
The canonical SMILES for 7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide is CC(Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)c1ccccc1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3.
What is the InChIKey of 7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?
The InChIKey is RLGMBCDDJFYMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39Cl2N3O5/c1-30(21-31-7-12-34(13-8-31)35-14-9-32(26-51)10-15-35)52-47(54)43-23-38-24-44-45(25-39(38)27-53(43)48(55)37-5-3-2-4-6-37)58-46(29-57-44)36-16-18-40(19-17-36)56-28-33-11-20-41(49)42(50)22-33/h2-20,22,24-25,30,43,46H,21,23,27-29H2,1H3,(H,52,54).
What are the key properties of 7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?
7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide has a molecular weight of 808.76 g/mol, XLogP of 9.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzoyl-N-[1-[4-(4-cyanophenyl)phenyl]propan-2-yl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 91555841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).