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

C26H26N6O2 — CID 6621056

IUPACN-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCOc1ccc(N(C)C(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)cc1
InChIInChI=1S/C26H26N6O2/c1-30(19-8-10-20(34-2)11-9-19)25(33)23-18-29-24(22-7-4-3-6-21(22)23)31-14-16-32(17-15-31)26-27-12-5-13-28-26/h3-13,18H,14-17H2,1-2H3
InChIKeyJKYUXFMRQHVOPG-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.64
Rot. Bonds5

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

N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 6621056) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID6621056
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC NameN-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCOc1ccc(N(C)C(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)cc1
InChIInChI=1S/C26H26N6O2/c1-30(19-8-10-20(34-2)11-9-19)25(33)23-18-29-24(22-7-4-3-6-21(22)23)31-14-16-32(17-15-31)26-27-12-5-13-28-26/h3-13,18H,14-17H2,1-2H3
InChIKeyJKYUXFMRQHVOPG-UHFFFAOYSA-N
XLogP3.64
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 6621056) is N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is COc1ccc(N(C)C(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is JKYUXFMRQHVOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-30(19-8-10-20(34-2)11-9-19)25(33)23-18-29-24(22-7-4-3-6-21(22)23)31-14-16-32(17-15-31)26-27-12-5-13-28-26/h3-13,18H,14-17H2,1-2H3.
What are the key properties of N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 6621056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).