tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane

C29H38ClN3O4 — CID 143705406

IUPACtert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane
SMILESCC.COc1ccc(Cn2ccc3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)cc3c2=O)cc1
InChIInChI=1S/C27H32ClN3O4.C2H6/c1-27(2,3)35-26(33)30-13-10-20(11-14-30)29-24-15-19-9-12-31(25(32)22(19)16-23(24)28)17-18-5-7-21(34-4)8-6-18;1-2/h5-9,12,15-16,20,29H,10-11,13-14,17H2,1-4H3;1-2H3
InChIKeyUEBQJIXPELLUIS-UHFFFAOYSA-N
MW528.09 g/mol
LogP6.55
Rot. Bonds5

About tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane

tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane (PubChem CID 143705406) has the molecular formula C29H38ClN3O4 and a molecular weight of 528.09 g/mol. Its IUPAC name is tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane
PubChem CID143705406
Molecular FormulaC29H38ClN3O4
Molecular Weight528.09 g/mol
Exact Mass527.26
IUPAC Nametert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane
SMILESCC.COc1ccc(Cn2ccc3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)cc3c2=O)cc1
InChIInChI=1S/C27H32ClN3O4.C2H6/c1-27(2,3)35-26(33)30-13-10-20(11-14-30)29-24-15-19-9-12-31(25(32)22(19)16-23(24)28)17-18-5-7-21(34-4)8-6-18;1-2/h5-9,12,15-16,20,29H,10-11,13-14,17H2,1-4H3;1-2H3
InChIKeyUEBQJIXPELLUIS-UHFFFAOYSA-N
XLogP6.55
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.09
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 68558102
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-[3-(4-methoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 51124373
2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one
CID 82151488
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 168948256
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
CID 146441127
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
CID 103820985
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane (CID 143705406) is tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane is CC.COc1ccc(Cn2ccc3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)cc3c2=O)cc1.
What is the InChIKey of tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane?
The InChIKey is UEBQJIXPELLUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4.C2H6/c1-27(2,3)35-26(33)30-13-10-20(11-14-30)29-24-15-19-9-12-31(25(32)22(19)16-23(24)28)17-18-5-7-21(34-4)8-6-18;1-2/h5-9,12,15-16,20,29H,10-11,13-14,17H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane?
tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane has a molecular weight of 528.09 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 143705406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).