N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide

C27H25ClN4O2 — CID 53010010

IUPACN-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESCOc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5cccc(Cl)c5)cc34)CC2)cc1
InChIInChI=1S/C27H25ClN4O2/c1-34-24-9-7-23(8-10-24)31-13-15-32(16-14-31)26-25-17-20(6-5-19(25)11-12-29-26)27(33)30-22-4-2-3-21(28)18-22/h2-12,17-18H,13-16H2,1H3,(H,30,33)
InChIKeyJOMPIUCXLNKDBR-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.48
Rot. Bonds5

About N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide

N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide (PubChem CID 53010010) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
PubChem CID53010010
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC NameN-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESCOc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5cccc(Cl)c5)cc34)CC2)cc1
InChIInChI=1S/C27H25ClN4O2/c1-34-24-9-7-23(8-10-24)31-13-15-32(16-14-31)26-25-17-20(6-5-19(25)11-12-29-26)27(33)30-22-4-2-3-21(28)18-22/h2-12,17-18H,13-16H2,1H3,(H,30,33)
InChIKeyJOMPIUCXLNKDBR-UHFFFAOYSA-N
XLogP5.48
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide (CID 53010010) is N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide is COc1ccc(N2CCN(c3nccc4ccc(C(=O)Nc5cccc(Cl)c5)cc34)CC2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The InChIKey is JOMPIUCXLNKDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-34-24-9-7-23(8-10-24)31-13-15-32(16-14-31)26-25-17-20(6-5-19(25)11-12-29-26)27(33)30-22-4-2-3-21(28)18-22/h2-12,17-18H,13-16H2,1H3,(H,30,33).
What are the key properties of N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide has a molecular weight of 472.98 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinoline-7-carboxamide is sourced from PubChem (CID 53010010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).