methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

C31H28F2N2O5 — CID 126718891

IUPACmethyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)OC(F)(F)O5)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H28F2N2O5/c1-30(2,3)17-27(36)35(28-24-11-9-23(29(37)38-4)15-22(24)13-14-34-28)18-19-5-7-20(8-6-19)21-10-12-25-26(16-21)40-31(32,33)39-25/h5-16H,17-18H2,1-4H3
InChIKeyLQFNHHMTMHJQLR-UHFFFAOYSA-N
MW546.57 g/mol
LogP6.98
Rot. Bonds6

About methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (PubChem CID 126718891) has the molecular formula C31H28F2N2O5 and a molecular weight of 546.57 g/mol. Its IUPAC name is methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
PubChem CID126718891
Molecular FormulaC31H28F2N2O5
Molecular Weight546.57 g/mol
Exact Mass546.20
IUPAC Namemethyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)OC(F)(F)O5)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H28F2N2O5/c1-30(2,3)17-27(36)35(28-24-11-9-23(29(37)38-4)15-22(24)13-14-34-28)18-19-5-7-20(8-6-19)21-10-12-25-26(16-21)40-31(32,33)39-25/h5-16H,17-18H2,1-4H3
InChIKeyLQFNHHMTMHJQLR-UHFFFAOYSA-N
XLogP6.98
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (CID 126718891) is methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)OC(F)(F)O5)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The InChIKey is LQFNHHMTMHJQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O5/c1-30(2,3)17-27(36)35(28-24-11-9-23(29(37)38-4)15-22(24)13-14-34-28)18-19-5-7-20(8-6-19)21-10-12-25-26(16-21)40-31(32,33)39-25/h5-16H,17-18H2,1-4H3.
What are the key properties of methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate has a molecular weight of 546.57 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).