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

C42H34Cl2N4O6 — CID 66922677

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

methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate (PubChem CID 66922677) has the molecular formula C42H34Cl2N4O6 and a molecular weight of 761.66 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
• PubChem CID: 66922677
• Molecular Formula: C42H34Cl2N4O6
• Molecular Weight: 761.66 g/mol
• Exact Mass: 760.19
• IUPAC Name: methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3
• InChI: InChI=1S/C42H34Cl2N4O6/c1-52-42(51)37(17-24-2-7-27(8-3-24)28-9-4-25(21-45)5-10-28)48-40(49)36-19-30-18-35-38(20-31(30)22-46-36)54-39(41(50)47-35)29-11-13-32(14-12-29)53-23-26-6-15-33(43)34(44)16-26/h2-16,18,20,36-37,39,46H,17,19,22-23H2,1H3,(H,47,50)(H,48,49)/t36?,37-,39-/m0/s1
• InChIKey: OAURIXDOYOTCSJ-XJRLVATOSA-N
• XLogP: 7.10
• TPSA: 138.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.66
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate (CID 66922677) is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[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)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3.

What is the InChIKey of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?

The InChIKey is OAURIXDOYOTCSJ-XJRLVATOSA-N. The full InChI is InChI=1S/C42H34Cl2N4O6/c1-52-42(51)37(17-24-2-7-27(8-3-24)28-9-4-25(21-45)5-10-28)48-40(49)36-19-30-18-35-38(20-31(30)22-46-36)54-39(41(50)47-35)29-11-13-32(14-12-29)53-23-26-6-15-33(43)34(44)16-26/h2-16,18,20,36-37,39,46H,17,19,22-23H2,1H3,(H,47,50)(H,48,49)/t36?,37-,39-/m0/s1.

What are the key properties of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?

methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate has a molecular weight of 761.66 g/mol, XLogP of 7.10, 10 rotatable bonds, 3 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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6,7,8,9-tetrahydro-1H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate is sourced from PubChem (CID 66922677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).