N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide

C26H31N3O2 — CID 59579525

IUPACN-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
SMILESCN1CCC(Cn2ccc3c(NC(=O)CCCc4ccccc4)cccc3c2=O)CC1
InChIInChI=1S/C26H31N3O2/c1-28-16-13-21(14-17-28)19-29-18-15-22-23(26(29)31)10-6-11-24(22)27-25(30)12-5-9-20-7-3-2-4-8-20/h2-4,6-8,10-11,15,18,21H,5,9,12-14,16-17,19H2,1H3,(H,27,30)
InChIKeyYVUZIDCAMCHCNJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.30
Rot. Bonds7

About N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide

N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide (PubChem CID 59579525) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
PubChem CID59579525
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC NameN-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
SMILESCN1CCC(Cn2ccc3c(NC(=O)CCCc4ccccc4)cccc3c2=O)CC1
InChIInChI=1S/C26H31N3O2/c1-28-16-13-21(14-17-28)19-29-18-15-22-23(26(29)31)10-6-11-24(22)27-25(30)12-5-9-20-7-3-2-4-8-20/h2-4,6-8,10-11,15,18,21H,5,9,12-14,16-17,19H2,1H3,(H,27,30)
InChIKeyYVUZIDCAMCHCNJ-UHFFFAOYSA-N
XLogP4.30
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide?
The IUPAC name of N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide (CID 59579525) is N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide?
The canonical SMILES for N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide is CN1CCC(Cn2ccc3c(NC(=O)CCCc4ccccc4)cccc3c2=O)CC1.
What is the InChIKey of N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide?
The InChIKey is YVUZIDCAMCHCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-28-16-13-21(14-17-28)19-29-18-15-22-23(26(29)31)10-6-11-24(22)27-25(30)12-5-9-20-7-3-2-4-8-20/h2-4,6-8,10-11,15,18,21H,5,9,12-14,16-17,19H2,1H3,(H,27,30).
What are the key properties of N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide?
N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide has a molecular weight of 417.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide is sourced from PubChem (CID 59579525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).