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

C51H46Cl3N3O6 — CID 87206292

IUPACmethyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)OC)N(C)C(=O)[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C51H46Cl3N3O6/c1-4-44(35-8-6-5-7-9-35)57-29-38-28-47-45(56(2)50(59)48(63-47)36-17-21-40(22-18-36)62-30-32-12-23-41(53)42(54)24-32)26-37(38)27-46(57)49(58)55-43(51(60)61-3)25-31-10-13-33(14-11-31)34-15-19-39(52)20-16-34/h5-24,26,28,43-44,46,48H,4,25,27,29-30H2,1-3H3,(H,55,58)/t43?,44-,46-,48-/m0/s1
InChIKeyDDYJKDMEUKCHKH-BHKOUPOFSA-N
MW903.30 g/mol
LogP10.77
Rot. Bonds13

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

methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate (PubChem CID 87206292) has the molecular formula C51H46Cl3N3O6 and a molecular weight of 903.30 g/mol. Its IUPAC name is methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
PubChem CID87206292
Molecular FormulaC51H46Cl3N3O6
Molecular Weight903.30 g/mol
Exact Mass901.25
IUPAC Namemethyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)OC)N(C)C(=O)[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C51H46Cl3N3O6/c1-4-44(35-8-6-5-7-9-35)57-29-38-28-47-45(56(2)50(59)48(63-47)36-17-21-40(22-18-36)62-30-32-12-23-41(53)42(54)24-32)26-37(38)27-46(57)49(58)55-43(51(60)61-3)25-31-10-13-33(14-11-31)34-15-19-39(52)20-16-34/h5-24,26,28,43-44,46,48H,4,25,27,29-30H2,1-3H3,(H,55,58)/t43?,44-,46-,48-/m0/s1
InChIKeyDDYJKDMEUKCHKH-BHKOUPOFSA-N
XLogP10.77
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.30
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate (CID 87206292) is methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate is CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)OC)N(C)C(=O)[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The InChIKey is DDYJKDMEUKCHKH-BHKOUPOFSA-N. The full InChI is InChI=1S/C51H46Cl3N3O6/c1-4-44(35-8-6-5-7-9-35)57-29-38-28-47-45(56(2)50(59)48(63-47)36-17-21-40(22-18-36)62-30-32-12-23-41(53)42(54)24-32)26-37(38)27-46(57)49(58)55-43(51(60)61-3)25-31-10-13-33(14-11-31)34-15-19-39(52)20-16-34/h5-24,26,28,43-44,46,48H,4,25,27,29-30H2,1-3H3,(H,55,58)/t43?,44-,46-,48-/m0/s1.
What are the key properties of methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate has a molecular weight of 903.30 g/mol, XLogP of 10.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate is sourced from PubChem (CID 87206292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).