3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide

C22H26N6O — CID 166418145

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(N3CCN(C)CC3)c3ccncc23)N=N1
InChIInChI=1S/C22H26N6O/c1-3-4-9-22(25-26-22)10-7-21(29)24-19-5-6-20(17-8-11-23-16-18(17)19)28-14-12-27(2)13-15-28/h1,5-6,8,11,16H,4,7,9-10,12-15H2,2H3,(H,24,29)
InChIKeyDWQHTFOYDNPWTG-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.28
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide (PubChem CID 166418145) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide
PubChem CID166418145
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(N3CCN(C)CC3)c3ccncc23)N=N1
InChIInChI=1S/C22H26N6O/c1-3-4-9-22(25-26-22)10-7-21(29)24-19-5-6-20(17-8-11-23-16-18(17)19)28-14-12-27(2)13-15-28/h1,5-6,8,11,16H,4,7,9-10,12-15H2,2H3,(H,24,29)
InChIKeyDWQHTFOYDNPWTG-UHFFFAOYSA-N
XLogP3.28
TPSA73.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide (CID 166418145) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide is C#CCCC1(CCC(=O)Nc2ccc(N3CCN(C)CC3)c3ccncc23)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide?
The InChIKey is DWQHTFOYDNPWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-3-4-9-22(25-26-22)10-7-21(29)24-19-5-6-20(17-8-11-23-16-18(17)19)28-14-12-27(2)13-15-28/h1,5-6,8,11,16H,4,7,9-10,12-15H2,2H3,(H,24,29).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide has a molecular weight of 390.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]propanamide is sourced from PubChem (CID 166418145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).