1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide

C24H30N6O2 — CID 135254310

IUPAC1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCN1CCN(CN2CCC(C(=O)Nc3cc4cc(-c5cnco5)ccc4cn3)CC2)CC1
InChIInChI=1S/C24H30N6O2/c1-28-8-10-30(11-9-28)17-29-6-4-18(5-7-29)24(31)27-23-13-21-12-19(22-15-25-16-32-22)2-3-20(21)14-26-23/h2-3,12-16,18H,4-11,17H2,1H3,(H,26,27,31)
InChIKeyKZAGCZSSUXFWLD-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.75
Rot. Bonds5

About 1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide

1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide (PubChem CID 135254310) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide
PubChem CID135254310
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCN1CCN(CN2CCC(C(=O)Nc3cc4cc(-c5cnco5)ccc4cn3)CC2)CC1
InChIInChI=1S/C24H30N6O2/c1-28-8-10-30(11-9-28)17-29-6-4-18(5-7-29)24(31)27-23-13-21-12-19(22-15-25-16-32-22)2-3-20(21)14-26-23/h2-3,12-16,18H,4-11,17H2,1H3,(H,26,27,31)
InChIKeyKZAGCZSSUXFWLD-UHFFFAOYSA-N
XLogP2.75
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide (CID 135254310) is 1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide is CN1CCN(CN2CCC(C(=O)Nc3cc4cc(-c5cnco5)ccc4cn3)CC2)CC1.
What is the InChIKey of 1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide?
The InChIKey is KZAGCZSSUXFWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-28-8-10-30(11-9-28)17-29-6-4-18(5-7-29)24(31)27-23-13-21-12-19(22-15-25-16-32-22)2-3-20(21)14-26-23/h2-3,12-16,18H,4-11,17H2,1H3,(H,26,27,31).
What are the key properties of 1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide?
1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 135254310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).