methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride

C42H36Cl3N3O6 — CID 66719342

IUPACmethyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3.Cl
InChIInChI=1S/C42H35Cl2N3O6.ClH/c1-50-42(49)37(17-25-2-7-28(8-3-25)29-9-4-26(21-45)5-10-29)47-41(48)36-18-31-19-38-39(20-32(31)22-46-36)53-40(24-52-38)30-11-13-33(14-12-30)51-23-27-6-15-34(43)35(44)16-27;/h2-16,19-20,36-37,40,46H,17-18,22-24H2,1H3,(H,47,48);1H/t36?,37-,40-;/m1./s1
InChIKeyCPHKMDBOUKBUGH-LJQBVWCNSA-N
MW785.12 g/mol
LogP7.96
Rot. Bonds10

About methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride

methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride (PubChem CID 66719342) has the molecular formula C42H36Cl3N3O6 and a molecular weight of 785.12 g/mol. Its IUPAC name is methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride
PubChem CID66719342
Molecular FormulaC42H36Cl3N3O6
Molecular Weight785.12 g/mol
Exact Mass783.17
IUPAC Namemethyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3.Cl
InChIInChI=1S/C42H35Cl2N3O6.ClH/c1-50-42(49)37(17-25-2-7-28(8-3-25)29-9-4-26(21-45)5-10-29)47-41(48)36-18-31-19-38-39(20-32(31)22-46-36)53-40(24-52-38)30-11-13-33(14-12-30)51-23-27-6-15-34(43)35(44)16-27;/h2-16,19-20,36-37,40,46H,17-18,22-24H2,1H3,(H,47,48);1H/t36?,37-,40-;/m1./s1
InChIKeyCPHKMDBOUKBUGH-LJQBVWCNSA-N
XLogP7.96
TPSA118.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.12
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride?
The IUPAC name of methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride (CID 66719342) is methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride.
What is the SMILES notation for methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride?
The canonical SMILES for methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride is COC(=O)[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3.Cl.
What is the InChIKey of methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride?
The InChIKey is CPHKMDBOUKBUGH-LJQBVWCNSA-N. The full InChI is InChI=1S/C42H35Cl2N3O6.ClH/c1-50-42(49)37(17-25-2-7-28(8-3-25)29-9-4-26(21-45)5-10-29)47-41(48)36-18-31-19-38-39(20-32(31)22-46-36)53-40(24-52-38)30-11-13-33(14-12-30)51-23-27-6-15-34(43)35(44)16-27;/h2-16,19-20,36-37,40,46H,17-18,22-24H2,1H3,(H,47,48);1H/t36?,37-,40-;/m1./s1.
What are the key properties of methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride?
methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride has a molecular weight of 785.12 g/mol, XLogP of 7.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 66719342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).