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

C30H28F3N3O3 — CID 126718893

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C30H28F3N3O3/c1-29(2,3)16-26(37)36(27-24-11-9-22(28(38)39-4)15-21(24)13-14-34-27)18-19-5-7-20(8-6-19)23-10-12-25(35-17-23)30(31,32)33/h5-15,17H,16,18H2,1-4H3
InChIKeyFRWBIQYQSOULPV-UHFFFAOYSA-N
MW535.57 g/mol
LogP7.07
Rot. Bonds6

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

methyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718893) has the molecular formula C30H28F3N3O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is methyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718893
Molecular FormulaC30H28F3N3O3
Molecular Weight535.57 g/mol
Exact Mass535.21
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C30H28F3N3O3/c1-29(2,3)16-26(37)36(27-24-11-9-22(28(38)39-4)15-21(24)13-14-34-27)18-19-5-7-20(8-6-19)23-10-12-25(35-17-23)30(31,32)33/h5-15,17H,16,18H2,1-4H3
InChIKeyFRWBIQYQSOULPV-UHFFFAOYSA-N
XLogP7.07
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718893) is methyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is FRWBIQYQSOULPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O3/c1-29(2,3)16-26(37)36(27-24-11-9-22(28(38)39-4)15-21(24)13-14-34-27)18-19-5-7-20(8-6-19)23-10-12-25(35-17-23)30(31,32)33/h5-15,17H,16,18H2,1-4H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 535.57 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-dimethylbutanoyl-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).