2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide

C25H33N3O2 — CID 59579355

IUPAC2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide
SMILESO=C(CC1C[C@@H]2CC[C@H]1C2)Nc1cccc2c(=O)n(CCN3CCCCC3)ccc12
InChIInChI=1S/C25H33N3O2/c29-24(17-20-16-18-7-8-19(20)15-18)26-23-6-4-5-22-21(23)9-12-28(25(22)30)14-13-27-10-2-1-3-11-27/h4-6,9,12,18-20H,1-3,7-8,10-11,13-17H2,(H,26,29)/t18-,19+,20?/m1/s1
InChIKeyTYRXOOIDGHRZMU-LFPSWIHMSA-N
MW407.56 g/mol
LogP4.25
Rot. Bonds6

About 2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide

2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide (PubChem CID 59579355) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide
PubChem CID59579355
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide
SMILESO=C(CC1C[C@@H]2CC[C@H]1C2)Nc1cccc2c(=O)n(CCN3CCCCC3)ccc12
InChIInChI=1S/C25H33N3O2/c29-24(17-20-16-18-7-8-19(20)15-18)26-23-6-4-5-22-21(23)9-12-28(25(22)30)14-13-27-10-2-1-3-11-27/h4-6,9,12,18-20H,1-3,7-8,10-11,13-17H2,(H,26,29)/t18-,19+,20?/m1/s1
InChIKeyTYRXOOIDGHRZMU-LFPSWIHMSA-N
XLogP4.25
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98773906
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 11929369
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8544787
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
CID 70976001
(1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 59579458
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methylphenyl)acetamide
CID 11923124
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-iodophenyl)acetamide
CID 18556276
2-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]benzamide
CID 98435271
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-ethylphenyl)acetamide
CID 7923830
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(4-hydroxypiperidin-1-yl)-3-pyridinyl]acetamide
CID 126801505
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide
CID 67159842
2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 69022173

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide?
The IUPAC name of 2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide (CID 59579355) is 2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide is O=C(CC1C[C@@H]2CC[C@H]1C2)Nc1cccc2c(=O)n(CCN3CCCCC3)ccc12.
What is the InChIKey of 2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide?
The InChIKey is TYRXOOIDGHRZMU-LFPSWIHMSA-N. The full InChI is InChI=1S/C25H33N3O2/c29-24(17-20-16-18-7-8-19(20)15-18)26-23-6-4-5-22-21(23)9-12-28(25(22)30)14-13-27-10-2-1-3-11-27/h4-6,9,12,18-20H,1-3,7-8,10-11,13-17H2,(H,26,29)/t18-,19+,20?/m1/s1.
What are the key properties of 2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide?
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide has a molecular weight of 407.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide is sourced from PubChem (CID 59579355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).