methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate

C42H37Cl2N3O6 — CID 66923067

IUPACmethyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3
InChIInChI=1S/C42H37Cl2N3O6/c1-24-3-8-27(9-4-24)28-10-5-25(6-11-28)18-37(42(50)51-2)47-40(48)36-20-30-19-35-38(21-31(30)22-45-36)53-39(41(49)46-35)29-12-14-32(15-13-29)52-23-26-7-16-33(43)34(44)17-26/h3-17,19,21,36-37,39,45H,18,20,22-23H2,1-2H3,(H,46,49)(H,47,48)/t36?,37-,39-/m0/s1
InChIKeyNRBPLRFKBAQRQV-XJRLVATOSA-N
MW750.68 g/mol
LogP7.53
Rot. Bonds10

About methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate

methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate (PubChem CID 66923067) has the molecular formula C42H37Cl2N3O6 and a molecular weight of 750.68 g/mol. Its IUPAC name is methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate
PubChem CID66923067
Molecular FormulaC42H37Cl2N3O6
Molecular Weight750.68 g/mol
Exact Mass749.21
IUPAC Namemethyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3
InChIInChI=1S/C42H37Cl2N3O6/c1-24-3-8-27(9-4-24)28-10-5-25(6-11-28)18-37(42(50)51-2)47-40(48)36-20-30-19-35-38(21-31(30)22-45-36)53-39(41(49)46-35)29-12-14-32(15-13-29)52-23-26-7-16-33(43)34(44)17-26/h3-17,19,21,36-37,39,45H,18,20,22-23H2,1-2H3,(H,46,49)(H,47,48)/t36?,37-,39-/m0/s1
InChIKeyNRBPLRFKBAQRQV-XJRLVATOSA-N
XLogP7.53
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.68
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]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)-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]-3-[4-(4-methylphenyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate (CID 66923067) is methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C)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)-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]-3-[4-(4-methylphenyl)phenyl]propanoate?
The InChIKey is NRBPLRFKBAQRQV-XJRLVATOSA-N. The full InChI is InChI=1S/C42H37Cl2N3O6/c1-24-3-8-27(9-4-24)28-10-5-25(6-11-28)18-37(42(50)51-2)47-40(48)36-20-30-19-35-38(21-31(30)22-45-36)53-39(41(49)46-35)29-12-14-32(15-13-29)52-23-26-7-16-33(43)34(44)17-26/h3-17,19,21,36-37,39,45H,18,20,22-23H2,1-2H3,(H,46,49)(H,47,48)/t36?,37-,39-/m0/s1.
What are the key properties of methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate?
methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate has a molecular weight of 750.68 g/mol, XLogP of 7.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-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]-3-[4-(4-methylphenyl)phenyl]propanoate is sourced from PubChem (CID 66923067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).