N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C29H30N4O — CID 44580689

IUPACN-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C29H30N4O/c1-21-3-10-27(18-28(21)25-9-8-23-11-12-30-19-26(23)17-25)31-29(34)24-6-4-22(5-7-24)20-33-15-13-32(2)14-16-33/h3-12,17-19H,13-16,20H2,1-2H3,(H,31,34)
InChIKeyIYCITBYBDPSBBJ-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.21
Rot. Bonds5

About N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 44580689) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID44580689
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC NameN-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C29H30N4O/c1-21-3-10-27(18-28(21)25-9-8-23-11-12-30-19-26(23)17-25)31-29(34)24-6-4-22(5-7-24)20-33-15-13-32(2)14-16-33/h3-12,17-19H,13-16,20H2,1-2H3,(H,31,34)
InChIKeyIYCITBYBDPSBBJ-UHFFFAOYSA-N
XLogP5.21
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 44580689) is N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2ccncc2c1.
What is the InChIKey of N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is IYCITBYBDPSBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-21-3-10-27(18-28(21)25-9-8-23-11-12-30-19-26(23)17-25)31-29(34)24-6-4-22(5-7-24)20-33-15-13-32(2)14-16-33/h3-12,17-19H,13-16,20H2,1-2H3,(H,31,34).
What are the key properties of N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 450.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isoquinolin-7-yl-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 44580689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).