methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate

C43H38Cl2N4O5 — CID 68716837

IUPACmethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CN3C
InChIInChI=1S/C43H38Cl2N4O5/c1-49-24-41(31-12-14-34(15-13-31)53-25-28-7-16-35(44)36(45)17-28)54-40-21-33-23-47-37(19-32(33)20-39(40)49)42(50)48-38(43(51)52-2)18-26-3-8-29(9-4-26)30-10-5-27(22-46)6-11-30/h3-17,20-21,37-38,41,47H,18-19,23-25H2,1-2H3,(H,48,50)/t37?,38-,41?/m0/s1
InChIKeySBRJJILRBNATLO-VGTZNZOGSA-N
MW761.71 g/mol
LogP7.60
Rot. Bonds10

About methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate

methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate (PubChem CID 68716837) has the molecular formula C43H38Cl2N4O5 and a molecular weight of 761.71 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
PubChem CID68716837
Molecular FormulaC43H38Cl2N4O5
Molecular Weight761.71 g/mol
Exact Mass760.22
IUPAC Namemethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CN3C
InChIInChI=1S/C43H38Cl2N4O5/c1-49-24-41(31-12-14-34(15-13-31)53-25-28-7-16-35(44)36(45)17-28)54-40-21-33-23-47-37(19-32(33)20-39(40)49)42(50)48-38(43(51)52-2)18-26-3-8-29(9-4-26)30-10-5-27(22-46)6-11-30/h3-17,20-21,37-38,41,47H,18-19,23-25H2,1-2H3,(H,48,50)/t37?,38-,41?/m0/s1
InChIKeySBRJJILRBNATLO-VGTZNZOGSA-N
XLogP7.60
TPSA112.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.71
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate (CID 68716837) is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CN3C.
What is the InChIKey of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The InChIKey is SBRJJILRBNATLO-VGTZNZOGSA-N. The full InChI is InChI=1S/C43H38Cl2N4O5/c1-49-24-41(31-12-14-34(15-13-31)53-25-28-7-16-35(44)36(45)17-28)54-40-21-33-23-47-37(19-32(33)20-39(40)49)42(50)48-38(43(51)52-2)18-26-3-8-29(9-4-26)30-10-5-27(22-46)6-11-30/h3-17,20-21,37-38,41,47H,18-19,23-25H2,1-2H3,(H,48,50)/t37?,38-,41?/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate has a molecular weight of 761.71 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2,3,6,7,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate is sourced from PubChem (CID 68716837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).