methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate

C27H24Cl2F2N2O5 — CID 118572036

IUPACmethyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate
SMILESCOC(=O)Cc1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(OC(F)F)cc(C)nc1OCc1ccccc1)CC2
InChIInChI=1S/C27H24Cl2F2N2O5/c1-15-10-21(38-27(30)31)19(25(32-15)37-14-16-6-4-3-5-7-16)13-33-9-8-18-20(28)11-17(12-22(34)36-2)24(29)23(18)26(33)35/h3-7,10-11,27H,8-9,12-14H2,1-2H3
InChIKeyKXILVDCJIFUFRQ-UHFFFAOYSA-N
MW565.40 g/mol
LogP5.79
Rot. Bonds9

About methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate

methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate (PubChem CID 118572036) has the molecular formula C27H24Cl2F2N2O5 and a molecular weight of 565.40 g/mol. Its IUPAC name is methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate
PubChem CID118572036
Molecular FormulaC27H24Cl2F2N2O5
Molecular Weight565.40 g/mol
Exact Mass564.10
IUPAC Namemethyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate
SMILESCOC(=O)Cc1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(OC(F)F)cc(C)nc1OCc1ccccc1)CC2
InChIInChI=1S/C27H24Cl2F2N2O5/c1-15-10-21(38-27(30)31)19(25(32-15)37-14-16-6-4-3-5-7-16)13-33-9-8-18-20(28)11-17(12-22(34)36-2)24(29)23(18)26(33)35/h3-7,10-11,27H,8-9,12-14H2,1-2H3
InChIKeyKXILVDCJIFUFRQ-UHFFFAOYSA-N
XLogP5.79
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.40
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate?
The IUPAC name of methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate (CID 118572036) is methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate.
What is the SMILES notation for methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate?
The canonical SMILES for methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate is COC(=O)Cc1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(OC(F)F)cc(C)nc1OCc1ccccc1)CC2.
What is the InChIKey of methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate?
The InChIKey is KXILVDCJIFUFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F2N2O5/c1-15-10-21(38-27(30)31)19(25(32-15)37-14-16-6-4-3-5-7-16)13-33-9-8-18-20(28)11-17(12-22(34)36-2)24(29)23(18)26(33)35/h3-7,10-11,27H,8-9,12-14H2,1-2H3.
What are the key properties of methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate?
methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate has a molecular weight of 565.40 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]acetate is sourced from PubChem (CID 118572036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).