methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

C31H30F2N2O3 — CID 126718624

IUPACmethyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(C(F)F)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H30F2N2O3/c1-31(2,3)18-27(36)35(29-26-14-13-25(30(37)38-4)17-24(26)15-16-34-29)19-20-5-7-21(8-6-20)22-9-11-23(12-10-22)28(32)33/h5-17,28H,18-19H2,1-4H3
InChIKeyJFTRGDOBCLNSTO-UHFFFAOYSA-N
MW516.59 g/mol
LogP7.60
Rot. Bonds7

About methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (PubChem CID 126718624) has the molecular formula C31H30F2N2O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
PubChem CID126718624
Molecular FormulaC31H30F2N2O3
Molecular Weight516.59 g/mol
Exact Mass516.22
IUPAC Namemethyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(C(F)F)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H30F2N2O3/c1-31(2,3)18-27(36)35(29-26-14-13-25(30(37)38-4)17-24(26)15-16-34-29)19-20-5-7-21(8-6-20)22-9-11-23(12-10-22)28(32)33/h5-17,28H,18-19H2,1-4H3
InChIKeyJFTRGDOBCLNSTO-UHFFFAOYSA-N
XLogP7.60
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (CID 126718624) is methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(C(F)F)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The InChIKey is JFTRGDOBCLNSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N2O3/c1-31(2,3)18-27(36)35(29-26-14-13-25(30(37)38-4)17-24(26)15-16-34-29)19-20-5-7-21(8-6-20)22-9-11-23(12-10-22)28(32)33/h5-17,28H,18-19H2,1-4H3.
What are the key properties of methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate has a molecular weight of 516.59 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[4-(difluoromethyl)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).