N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide

C25H30N4O2 — CID 11133533

IUPACN-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCCCN2CCN(c3nccc4ccccc34)CC2)c1
InChIInChI=1S/C25H30N4O2/c1-31-22-9-6-8-21(19-22)25(30)27-12-4-5-14-28-15-17-29(18-16-28)24-23-10-3-2-7-20(23)11-13-26-24/h2-3,6-11,13,19H,4-5,12,14-18H2,1H3,(H,27,30)
InChIKeyMGZOXAOAEVISHM-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.58
Rot. Bonds8

About N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide

N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide (PubChem CID 11133533) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide
PubChem CID11133533
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCCCN2CCN(c3nccc4ccccc34)CC2)c1
InChIInChI=1S/C25H30N4O2/c1-31-22-9-6-8-21(19-22)25(30)27-12-4-5-14-28-15-17-29(18-16-28)24-23-10-3-2-7-20(23)11-13-26-24/h2-3,6-11,13,19H,4-5,12,14-18H2,1H3,(H,27,30)
InChIKeyMGZOXAOAEVISHM-UHFFFAOYSA-N
XLogP3.58
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide?
The IUPAC name of N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide (CID 11133533) is N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCCCN2CCN(c3nccc4ccccc34)CC2)c1.
What is the InChIKey of N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide?
The InChIKey is MGZOXAOAEVISHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-31-22-9-6-8-21(19-22)25(30)27-12-4-5-14-28-15-17-29(18-16-28)24-23-10-3-2-7-20(23)11-13-26-24/h2-3,6-11,13,19H,4-5,12,14-18H2,1H3,(H,27,30).
What are the key properties of N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide?
N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide has a molecular weight of 418.54 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)butyl]-3-methoxybenzamide is sourced from PubChem (CID 11133533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).