N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide

C24H26Cl2N4O — CID 25186569

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIInChI=1S/C24H26Cl2N4O/c25-20-8-5-9-22(23(20)26)30-14-12-29(13-15-30)11-4-3-10-27-24(31)21-16-18-6-1-2-7-19(18)17-28-21/h1-2,5-9,16-17H,3-4,10-15H2,(H,27,31)
InChIKeyJMYVVZJJTRVCDC-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.87
Rot. Bonds7

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (PubChem CID 25186569) has the molecular formula C24H26Cl2N4O and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
PubChem CID25186569
Molecular FormulaC24H26Cl2N4O
Molecular Weight457.41 g/mol
Exact Mass456.15
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1
InChIInChI=1S/C24H26Cl2N4O/c25-20-8-5-9-22(23(20)26)30-14-12-29(13-15-30)11-4-3-10-27-24(31)21-16-18-6-1-2-7-19(18)17-28-21/h1-2,5-9,16-17H,3-4,10-15H2,(H,27,31)
InChIKeyJMYVVZJJTRVCDC-UHFFFAOYSA-N
XLogP4.87
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.87
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-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide (CID 25186569) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
The InChIKey is JMYVVZJJTRVCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O/c25-20-8-5-9-22(23(20)26)30-14-12-29(13-15-30)11-4-3-10-27-24(31)21-16-18-6-1-2-7-19(18)17-28-21/h1-2,5-9,16-17H,3-4,10-15H2,(H,27,31).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide has a molecular weight of 457.41 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 25186569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).