3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide

C18H18N4O — CID 166417625

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
SMILESC#CCCC1(CCC(=O)NCc2nccc3ccccc23)N=N1
InChIInChI=1S/C18H18N4O/c1-2-3-10-18(21-22-18)11-8-17(23)20-13-16-15-7-5-4-6-14(15)9-12-19-16/h1,4-7,9,12H,3,8,10-11,13H2,(H,20,23)
InChIKeyDNFWVBFKJVITBB-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.21
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide (PubChem CID 166417625) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
PubChem CID166417625
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
SMILESC#CCCC1(CCC(=O)NCc2nccc3ccccc23)N=N1
InChIInChI=1S/C18H18N4O/c1-2-3-10-18(21-22-18)11-8-17(23)20-13-16-15-7-5-4-6-14(15)9-12-19-16/h1,4-7,9,12H,3,8,10-11,13H2,(H,20,23)
InChIKeyDNFWVBFKJVITBB-UHFFFAOYSA-N
XLogP3.21
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
CID 167900824
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 166417753
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 167807779
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide
CID 167985643
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide
CID 166418099
N-(isoquinolin-1-ylmethyl)acetamide
CID 20717922
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 166423134
1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 167988720
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide
CID 166417741
3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride
CID 119839728

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide (CID 166417625) is 3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide is C#CCCC1(CCC(=O)NCc2nccc3ccccc23)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide?
The InChIKey is DNFWVBFKJVITBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-2-3-10-18(21-22-18)11-8-17(23)20-13-16-15-7-5-4-6-14(15)9-12-19-16/h1,4-7,9,12H,3,8,10-11,13H2,(H,20,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide has a molecular weight of 306.37 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide is sourced from PubChem (CID 166417625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).