methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate

C51H45Cl2N5O9S — CID 87122799

IUPACmethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1S(=O)(=O)c1ccc(N2CCOCC2)nc1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
InChIInChI=1S/C51H45Cl2N5O9S/c1-63-51(60)44(23-32-2-7-35(8-3-32)36-9-4-33(27-54)5-10-36)56-50(59)45-24-38-25-46-47(26-39(38)29-58(45)68(61,62)41-15-17-49(55-28-41)57-18-20-64-21-19-57)67-48(31-66-46)37-11-13-40(14-12-37)65-30-34-6-16-42(52)43(53)22-34/h2-17,22,25-26,28,44-45,48H,18-21,23-24,29-31H2,1H3,(H,56,59)/t44-,45-,48?/m0/s1
InChIKeyAYRZMMBWHFTIKC-ZBWYMQTLSA-N
MW974.92 g/mol
LogP7.87
Rot. Bonds13

About methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate

methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate (PubChem CID 87122799) has the molecular formula C51H45Cl2N5O9S and a molecular weight of 974.92 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate
PubChem CID87122799
Molecular FormulaC51H45Cl2N5O9S
Molecular Weight974.92 g/mol
Exact Mass973.23
IUPAC Namemethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1S(=O)(=O)c1ccc(N2CCOCC2)nc1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
InChIInChI=1S/C51H45Cl2N5O9S/c1-63-51(60)44(23-32-2-7-35(8-3-32)36-9-4-33(27-54)5-10-36)56-50(59)45-24-38-25-46-47(26-39(38)29-58(45)68(61,62)41-15-17-49(55-28-41)57-18-20-64-21-19-57)67-48(31-66-46)37-11-13-40(14-12-37)65-30-34-6-16-42(52)43(53)22-34/h2-17,22,25-26,28,44-45,48H,18-21,23-24,29-31H2,1H3,(H,56,59)/t44-,45-,48?/m0/s1
InChIKeyAYRZMMBWHFTIKC-ZBWYMQTLSA-N
XLogP7.87
TPSA169.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.92
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate (CID 87122799) is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1S(=O)(=O)c1ccc(N2CCOCC2)nc1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3.
What is the InChIKey of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?
The InChIKey is AYRZMMBWHFTIKC-ZBWYMQTLSA-N. The full InChI is InChI=1S/C51H45Cl2N5O9S/c1-63-51(60)44(23-32-2-7-35(8-3-32)36-9-4-33(27-54)5-10-36)56-50(59)45-24-38-25-46-47(26-39(38)29-58(45)68(61,62)41-15-17-49(55-28-41)57-18-20-64-21-19-57)67-48(31-66-46)37-11-13-40(14-12-37)65-30-34-6-16-42(52)43(53)22-34/h2-17,22,25-26,28,44-45,48H,18-21,23-24,29-31H2,1H3,(H,56,59)/t44-,45-,48?/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate?
methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate has a molecular weight of 974.92 g/mol, XLogP of 7.87, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate is sourced from PubChem (CID 87122799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).