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

C31H30F2N2O4 — CID 126718623

IUPACmethyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC(F)F)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H30F2N2O4/c1-31(2,3)18-27(36)35(28-26-14-11-24(29(37)38-4)17-23(26)15-16-34-28)19-20-5-7-21(8-6-20)22-9-12-25(13-10-22)39-30(32)33/h5-17,30H,18-19H2,1-4H3
InChIKeyXBWJMWJPWGRMSY-UHFFFAOYSA-N
MW532.59 g/mol
LogP7.26
Rot. Bonds8

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

methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (PubChem CID 126718623) has the molecular formula C31H30F2N2O4 and a molecular weight of 532.59 g/mol. Its IUPAC name is methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
PubChem CID126718623
Molecular FormulaC31H30F2N2O4
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Namemethyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC(F)F)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H30F2N2O4/c1-31(2,3)18-27(36)35(28-26-14-11-24(29(37)38-4)17-23(26)15-16-34-28)19-20-5-7-21(8-6-20)22-9-12-25(13-10-22)39-30(32)33/h5-17,30H,18-19H2,1-4H3
InChIKeyXBWJMWJPWGRMSY-UHFFFAOYSA-N
XLogP7.26
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate with MolForge

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Related Compounds

(3-Methoxynaphthalen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 9325257
3-methoxy-N-(4-methyl-2-pyridyl)-2-naphthamide
CID 16391032
3-methoxy-N-(5-methyl-2-pyridinyl)-2-naphthalenecarboxamide
CID 16391033
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]amino]benzamide
CID 72724861
1-[[(1R)-1-[4-fluoro-3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]isoquinoline-5-carboxamide
CID 68078668
N-(7-(5-methoxy-2-methylphenyl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 68095312
1-{4-[(4-Isopropylphenoxy)methyl]benzoyl}-4-pyridin-2-ylpiperazine
CID 3238604
N-[5-(4-Methoxyphenyl)pyridin-2-yl]benzamide
CID 24949559
2-(6-methoxynaphthalen-2-yl)-N-(4-methylpyridin-2-yl)propanamide
CID 42919272
[4-(5-Fluoro-2-methoxyphenyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 44525618
7-(4-Phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 44525689
7-(4-Phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 44525707

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (CID 126718623) is methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC(F)F)cc4)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The InChIKey is XBWJMWJPWGRMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N2O4/c1-31(2,3)18-27(36)35(28-26-14-11-24(29(37)38-4)17-23(26)15-16-34-28)19-20-5-7-21(8-6-20)22-9-12-25(13-10-22)39-30(32)33/h5-17,30H,18-19H2,1-4H3.
What are the key properties of methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate has a molecular weight of 532.59 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[4-(difluoromethoxy)phenyl]phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).