tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate

C40H49N3O5 — CID 142430600

IUPACtert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(OC5CCN(C(=O)OC(C)(C)C)CC5)ccc34)cc2)cc1C
InChIInChI=1S/C40H49N3O5/c1-27-23-30(13-16-35(27)46-8)29-11-9-28(10-12-29)26-43(36(44)25-39(2,3)4)37-34-15-14-33(24-31(34)17-20-41-37)47-32-18-21-42(22-19-32)38(45)48-40(5,6)7/h9-17,20,23-24,32H,18-19,21-22,25-26H2,1-8H3
InChIKeyMJVBZGUEVCEQPF-UHFFFAOYSA-N
MW651.85 g/mol
LogP8.97
Rot. Bonds8

About tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 142430600) has the molecular formula C40H49N3O5 and a molecular weight of 651.85 g/mol. Its IUPAC name is tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID142430600
Molecular FormulaC40H49N3O5
Molecular Weight651.85 g/mol
Exact Mass651.37
IUPAC Nametert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(OC5CCN(C(=O)OC(C)(C)C)CC5)ccc34)cc2)cc1C
InChIInChI=1S/C40H49N3O5/c1-27-23-30(13-16-35(27)46-8)29-11-9-28(10-12-29)26-43(36(44)25-39(2,3)4)37-34-15-14-33(24-31(34)17-20-41-37)47-32-18-21-42(22-19-32)38(45)48-40(5,6)7/h9-17,20,23-24,32H,18-19,21-22,25-26H2,1-8H3
InChIKeyMJVBZGUEVCEQPF-UHFFFAOYSA-N
XLogP8.97
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

N-(6-methoxyisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 142430599
N-[6-(azetidin-3-yloxy)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(1-methylazetidin-3-yl)oxyisoquinolin-1-yl]butanamide
CID 158341929
N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 146503802
methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718741
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide
CID 135329455
N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 135329427
propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718837
N-[[2-(hydroxymethyl)-4-(4-methoxy-3-methylphenyl)phenyl]methyl]-N-(6-methoxyisoquinolin-1-yl)-3,3-dimethylbutanamide
CID 135329423
methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718771
methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
CID 126718711
methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
CID 126718830
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate (CID 142430600) is tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate is COc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3nccc4cc(OC5CCN(C(=O)OC(C)(C)C)CC5)ccc34)cc2)cc1C.
What is the InChIKey of tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is MJVBZGUEVCEQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3O5/c1-27-23-30(13-16-35(27)46-8)29-11-9-28(10-12-29)26-43(36(44)25-39(2,3)4)37-34-15-14-33(24-31(34)17-20-41-37)47-32-18-21-42(22-19-32)38(45)48-40(5,6)7/h9-17,20,23-24,32H,18-19,21-22,25-26H2,1-8H3.
What are the key properties of tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 651.85 g/mol, XLogP of 8.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 142430600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).