N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

C25H23ClN6O — CID 3241819

IUPACN-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN6O/c1-30(19-9-7-18(26)8-10-19)24(33)22-17-29-23(21-6-3-2-5-20(21)22)31-13-15-32(16-14-31)25-27-11-4-12-28-25/h2-12,17H,13-16H2,1H3
InChIKeyHBTUQKNEHKJUCA-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.28
Rot. Bonds4

About N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 3241819) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID3241819
Molecular FormulaC25H23ClN6O
Molecular Weight458.95 g/mol
Exact Mass458.16
IUPAC NameN-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN6O/c1-30(19-9-7-18(26)8-10-19)24(33)22-17-29-23(21-6-3-2-5-20(21)22)31-13-15-32(16-14-31)25-27-11-4-12-28-25/h2-12,17H,13-16H2,1H3
InChIKeyHBTUQKNEHKJUCA-UHFFFAOYSA-N
XLogP4.28
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 3241819) is N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is CN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is HBTUQKNEHKJUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-30(19-9-7-18(26)8-10-19)24(33)22-17-29-23(21-6-3-2-5-20(21)22)31-13-15-32(16-14-31)25-27-11-4-12-28-25/h2-12,17H,13-16H2,1H3.
What are the key properties of N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 3241819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).