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

C43H35Cl2N3O6 — CID 58147775

IUPACmethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)C3
InChIInChI=1S/C43H35Cl2N3O6/c1-52-43(51)38(17-25-2-7-28(8-3-25)29-9-4-26(22-46)5-10-29)48-42(50)37-19-31-18-32-20-39(49)41(54-40(32)21-33(31)23-47-37)30-11-13-34(14-12-30)53-24-27-6-15-35(44)36(45)16-27/h2-16,18,21,37-38,41,47H,17,19-20,23-24H2,1H3,(H,48,50)/t37-,38-,41?/m0/s1
InChIKeyQNBAPNUISZVAHD-SWHXDDSOSA-N
MW760.67 g/mol
LogP7.27
Rot. Bonds10

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

methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate (PubChem CID 58147775) has the molecular formula C43H35Cl2N3O6 and a molecular weight of 760.67 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate
PubChem CID58147775
Molecular FormulaC43H35Cl2N3O6
Molecular Weight760.67 g/mol
Exact Mass759.19
IUPAC Namemethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)C3
InChIInChI=1S/C43H35Cl2N3O6/c1-52-43(51)38(17-25-2-7-28(8-3-25)29-9-4-26(22-46)5-10-29)48-42(50)37-19-31-18-32-20-39(49)41(54-40(32)21-33(31)23-47-37)30-11-13-34(14-12-30)53-24-27-6-15-35(44)36(45)16-27/h2-16,18,21,37-38,41,47H,17,19-20,23-24H2,1H3,(H,48,50)/t37-,38-,41?/m0/s1
InChIKeyQNBAPNUISZVAHD-SWHXDDSOSA-N
XLogP7.27
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.67
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-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-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate (CID 58147775) is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)C3.
What is the InChIKey of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate?
The InChIKey is QNBAPNUISZVAHD-SWHXDDSOSA-N. The full InChI is InChI=1S/C43H35Cl2N3O6/c1-52-43(51)38(17-25-2-7-28(8-3-25)29-9-4-26(22-46)5-10-29)48-42(50)37-19-31-18-32-20-39(49)41(54-40(32)21-33(31)23-47-37)30-11-13-34(14-12-30)53-24-27-6-15-35(44)36(45)16-27/h2-16,18,21,37-38,41,47H,17,19-20,23-24H2,1H3,(H,48,50)/t37-,38-,41?/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate?
methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate has a molecular weight of 760.67 g/mol, XLogP of 7.27, 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-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-6,7,8,9-tetrahydro-4H-pyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoate is sourced from PubChem (CID 58147775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).