N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

C26H25ClN6O — CID 3243207

IUPACN-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C26H25ClN6O/c1-2-33(20-8-5-7-19(27)17-20)25(34)23-18-30-24(22-10-4-3-9-21(22)23)31-13-15-32(16-14-31)26-28-11-6-12-29-26/h3-12,17-18H,2,13-16H2,1H3
InChIKeyJHZMJULKFKFIMK-UHFFFAOYSA-N
MW472.98 g/mol
LogP4.67
Rot. Bonds5

About N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 3243207) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID3243207
Molecular FormulaC26H25ClN6O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC NameN-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C26H25ClN6O/c1-2-33(20-8-5-7-19(27)17-20)25(34)23-18-30-24(22-10-4-3-9-21(22)23)31-13-15-32(16-14-31)26-28-11-6-12-29-26/h3-12,17-18H,2,13-16H2,1H3
InChIKeyJHZMJULKFKFIMK-UHFFFAOYSA-N
XLogP4.67
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 3243207) is N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is CCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is JHZMJULKFKFIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O/c1-2-33(20-8-5-7-19(27)17-20)25(34)23-18-30-24(22-10-4-3-9-21(22)23)31-13-15-32(16-14-31)26-28-11-6-12-29-26/h3-12,17-18H,2,13-16H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 472.98 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 3243207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).