3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide

C23H27N3O — CID 71889673

IUPAC3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide
SMILESO=C(C=C(C1CC1)C1CC1)Nc1ccc(N2CCCCC2)c2ccncc12
InChIInChI=1S/C23H27N3O/c27-23(14-19(16-4-5-16)17-6-7-17)25-21-8-9-22(26-12-2-1-3-13-26)18-10-11-24-15-20(18)21/h8-11,14-17H,1-7,12-13H2,(H,25,27)
InChIKeyWXLLXKOXEQCBFF-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.91
Rot. Bonds5

About 3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide

3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide (PubChem CID 71889673) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide
PubChem CID71889673
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide
SMILESO=C(C=C(C1CC1)C1CC1)Nc1ccc(N2CCCCC2)c2ccncc12
InChIInChI=1S/C23H27N3O/c27-23(14-19(16-4-5-16)17-6-7-17)25-21-8-9-22(26-12-2-1-3-13-26)18-10-11-24-15-20(18)21/h8-11,14-17H,1-7,12-13H2,(H,25,27)
InChIKeyWXLLXKOXEQCBFF-UHFFFAOYSA-N
XLogP4.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 25413509
2-cyclohexyloxy-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 71889674
N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide
CID 39235528
4-methyl-N-(5-piperidin-1-ylisoquinolin-8-yl)-1,3-thiazole-5-carboxamide
CID 55706633
(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide
CID 25393800
4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 17472994
2-(9-oxoacridin-10-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 55501395
2-(4-methoxyphenyl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 26074503
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide
CID 26075000
2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 37314091
8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid
CID 168515122
2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 95154351

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide?
The IUPAC name of 3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide (CID 71889673) is 3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide.
What is the SMILES notation for 3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide?
The canonical SMILES for 3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide is O=C(C=C(C1CC1)C1CC1)Nc1ccc(N2CCCCC2)c2ccncc12.
What is the InChIKey of 3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide?
The InChIKey is WXLLXKOXEQCBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c27-23(14-19(16-4-5-16)17-6-7-17)25-21-8-9-22(26-12-2-1-3-13-26)18-10-11-24-15-20(18)21/h8-11,14-17H,1-7,12-13H2,(H,25,27).
What are the key properties of 3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide?
3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide has a molecular weight of 361.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide is sourced from PubChem (CID 71889673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).