N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide

C25H30N4O — CID 11567578

IUPACN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIInChI=1S/C25H30N4O/c1-20-7-6-10-23(17-20)29-15-13-28(14-16-29)12-5-4-11-26-25(30)24-18-21-8-2-3-9-22(21)19-27-24/h2-3,6-10,17-19H,4-5,11-16H2,1H3,(H,26,30)
InChIKeyUVSLSTOAZHUYRU-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.88
Rot. Bonds7

About N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (PubChem CID 11567578) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
PubChem CID11567578
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1
InChIInChI=1S/C25H30N4O/c1-20-7-6-10-23(17-20)29-15-13-28(14-16-29)12-5-4-11-26-25(30)24-18-21-8-2-3-9-22(21)19-27-24/h2-3,6-10,17-19H,4-5,11-16H2,1H3,(H,26,30)
InChIKeyUVSLSTOAZHUYRU-UHFFFAOYSA-N
XLogP3.88
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (CID 11567578) is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is Cc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The InChIKey is UVSLSTOAZHUYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-20-7-6-10-23(17-20)29-15-13-28(14-16-29)12-5-4-11-26-25(30)24-18-21-8-2-3-9-22(21)19-27-24/h2-3,6-10,17-19H,4-5,11-16H2,1H3,(H,26,30).
What are the key properties of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 11567578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).