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

C29H31N5O — CID 71115245

IUPACN-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc(N)ncc2c1
InChIInChI=1S/C29H31N5O/c1-20-3-10-26(17-27(20)24-9-8-23-16-28(30)31-18-25(23)15-24)32-29(35)22-6-4-21(5-7-22)19-34-13-11-33(2)12-14-34/h3-10,15-18H,11-14,19H2,1-2H3,(H2,30,31)(H,32,35)
InChIKeyPLZYRMKHJIQAKJ-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.79
Rot. Bonds5

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

N-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 71115245) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID71115245
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC NameN-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc(N)ncc2c1
InChIInChI=1S/C29H31N5O/c1-20-3-10-26(17-27(20)24-9-8-23-16-28(30)31-18-25(23)15-24)32-29(35)22-6-4-21(5-7-22)19-34-13-11-33(2)12-14-34/h3-10,15-18H,11-14,19H2,1-2H3,(H2,30,31)(H,32,35)
InChIKeyPLZYRMKHJIQAKJ-UHFFFAOYSA-N
XLogP4.79
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 71115245) is N-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc(N)ncc2c1.
What is the InChIKey of N-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is PLZYRMKHJIQAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-20-3-10-26(17-27(20)24-9-8-23-16-28(30)31-18-25(23)15-24)32-29(35)22-6-4-21(5-7-22)19-34-13-11-33(2)12-14-34/h3-10,15-18H,11-14,19H2,1-2H3,(H2,30,31)(H,32,35).
What are the key properties of N-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 465.60 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoisoquinolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 71115245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).