tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate

C23H25N3O3 — CID 171555762

IUPACtert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate
SMILESCCC(=O)c1cc(C)c(-c2ccc3cc(NC(=O)OC(C)(C)C)ncc3c2)cn1
InChIInChI=1S/C23H25N3O3/c1-6-20(27)19-9-14(2)18(13-24-19)16-8-7-15-11-21(25-12-17(15)10-16)26-22(28)29-23(3,4)5/h7-13H,6H2,1-5H3,(H,25,26,28)
InChIKeyCHTFBJMLYVMTBA-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.54
Rot. Bonds4

About tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate

tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate (PubChem CID 171555762) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate
PubChem CID171555762
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nametert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate
SMILESCCC(=O)c1cc(C)c(-c2ccc3cc(NC(=O)OC(C)(C)C)ncc3c2)cn1
InChIInChI=1S/C23H25N3O3/c1-6-20(27)19-9-14(2)18(13-24-19)16-8-7-15-11-21(25-12-17(15)10-16)26-22(28)29-23(3,4)5/h7-13H,6H2,1-5H3,(H,25,26,28)
InChIKeyCHTFBJMLYVMTBA-UHFFFAOYSA-N
XLogP5.54
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(4-methyl-6-propanoyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]carbamate
CID 170968346
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
N-[7-(6-formyl-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 86674946
N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 88587536
N-[7-[6-(3-hydroxypropyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 67974995
N-[7-[6-(2-aminopropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 123980891
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
N-[7-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115120
tert-butyl N-[5-[7-(1-fluorobutan-2-yloxy)quinolin-2-yl]-2-pyridinyl]carbamate
CID 118655099
(1R)-N-[6-cyano-7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 171556269
tert-butyl N-(1-acetylpyrazolo[3,4-c]pyridin-5-yl)carbamate
CID 76764456
N-[7-(4-fluoro-5-hydroxy-2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 67974850

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate (CID 171555762) is tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate is CCC(=O)c1cc(C)c(-c2ccc3cc(NC(=O)OC(C)(C)C)ncc3c2)cn1.
What is the InChIKey of tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate?
The InChIKey is CHTFBJMLYVMTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-6-20(27)19-9-14(2)18(13-24-19)16-8-7-15-11-21(25-12-17(15)10-16)26-22(28)29-23(3,4)5/h7-13H,6H2,1-5H3,(H,25,26,28).
What are the key properties of tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate?
tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate has a molecular weight of 391.47 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(4-methyl-6-propanoyl-3-pyridinyl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 171555762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).