tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate

C28H34N2O5 — CID 68558102

IUPACtert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2ccc3cc(OC[C@@H]4CCN(C(=O)OC(C)(C)C)C4)c(C)cc3c2=O)cc1
InChIInChI=1S/C28H34N2O5/c1-19-14-24-22(11-13-29(26(24)31)16-20-6-8-23(33-5)9-7-20)15-25(19)34-18-21-10-12-30(17-21)27(32)35-28(2,3)4/h6-9,11,13-15,21H,10,12,16-18H2,1-5H3/t21-/m1/s1
InChIKeyXLBYXZAYYQSWTM-OAQYLSRUSA-N
MW478.59 g/mol
LogP5.00
Rot. Bonds6

About tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 68558102) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID68558102
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Nametert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2ccc3cc(OC[C@@H]4CCN(C(=O)OC(C)(C)C)C4)c(C)cc3c2=O)cc1
InChIInChI=1S/C28H34N2O5/c1-19-14-24-22(11-13-29(26(24)31)16-20-6-8-23(33-5)9-7-20)15-25(19)34-18-21-10-12-30(17-21)27(32)35-28(2,3)4/h6-9,11,13-15,21H,10,12,16-18H2,1-5H3/t21-/m1/s1
InChIKeyXLBYXZAYYQSWTM-OAQYLSRUSA-N
XLogP5.00
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane
CID 143705406
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101
tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 168948256
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 19423970
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 68558102) is tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate is COc1ccc(Cn2ccc3cc(OC[C@@H]4CCN(C(=O)OC(C)(C)C)C4)c(C)cc3c2=O)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is XLBYXZAYYQSWTM-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-19-14-24-22(11-13-29(26(24)31)16-20-6-8-23(33-5)9-7-20)15-25(19)34-18-21-10-12-30(17-21)27(32)35-28(2,3)4/h6-9,11,13-15,21H,10,12,16-18H2,1-5H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxoisoquinolin-6-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68558102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).