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

C24H28N4O2 — CID 118722915

IUPACN-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2ccc(O)cc2)CC1)c1cc2ccccc2cn1
InChIInChI=1S/C24H28N4O2/c29-22-9-7-21(8-10-22)28-15-13-27(14-16-28)12-4-3-11-25-24(30)23-17-19-5-1-2-6-20(19)18-26-23/h1-2,5-10,17-18,29H,3-4,11-16H2,(H,25,30)
InChIKeyPEJKTDOJOAMLDH-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.27
Rot. Bonds7

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

N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (PubChem CID 118722915) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
PubChem CID118722915
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2ccc(O)cc2)CC1)c1cc2ccccc2cn1
InChIInChI=1S/C24H28N4O2/c29-22-9-7-21(8-10-22)28-15-13-27(14-16-28)12-4-3-11-25-24(30)23-17-19-5-1-2-6-20(19)18-26-23/h1-2,5-10,17-18,29H,3-4,11-16H2,(H,25,30)
InChIKeyPEJKTDOJOAMLDH-UHFFFAOYSA-N
XLogP3.27
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
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-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (CID 118722915) is N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is O=C(NCCCCN1CCN(c2ccc(O)cc2)CC1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The InChIKey is PEJKTDOJOAMLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c29-22-9-7-21(8-10-22)28-15-13-27(14-16-28)12-4-3-11-25-24(30)23-17-19-5-1-2-6-20(19)18-26-23/h1-2,5-10,17-18,29H,3-4,11-16H2,(H,25,30).
What are the key properties of N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 118722915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).