tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate

C26H27NO5 — CID 67008525

IUPACtert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate
SMILESCOC(=O)C(C)(C)c1cnc(C(=O)c2ccc(C(=O)OC(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C26H27NO5/c1-25(2,3)32-23(29)17-13-11-16(12-14-17)22(28)21-19-10-8-7-9-18(19)20(15-27-21)26(4,5)24(30)31-6/h7-15H,1-6H3
InChIKeyLINHOKWBDZXNHL-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate

tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate (PubChem CID 67008525) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate
PubChem CID67008525
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Nametert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate
SMILESCOC(=O)C(C)(C)c1cnc(C(=O)c2ccc(C(=O)OC(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C26H27NO5/c1-25(2,3)32-23(29)17-13-11-16(12-14-17)22(28)21-19-10-8-7-9-18(19)20(15-27-21)26(4,5)24(30)31-6/h7-15H,1-6H3
InChIKeyLINHOKWBDZXNHL-UHFFFAOYSA-N
XLogP4.87
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate with MolForge

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Related Compounds

CID 162139404
CID 162139404
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tert-butyl 4-[1-chloro-2-methoxy-1-[methyl(phenyl)sulfamoyl]-2-oxoethyl]benzoate
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tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate?
The IUPAC name of tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate (CID 67008525) is tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate.
What is the SMILES notation for tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate?
The canonical SMILES for tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate is COC(=O)C(C)(C)c1cnc(C(=O)c2ccc(C(=O)OC(C)(C)C)cc2)c2ccccc12.
What is the InChIKey of tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate?
The InChIKey is LINHOKWBDZXNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-25(2,3)32-23(29)17-13-11-16(12-14-17)22(28)21-19-10-8-7-9-18(19)20(15-27-21)26(4,5)24(30)31-6/h7-15H,1-6H3.
What are the key properties of tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate?
tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate has a molecular weight of 433.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)isoquinoline-1-carbonyl]benzoate is sourced from PubChem (CID 67008525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).