methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate

C26H24N6O3 — CID 22334043

IUPACmethyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C26H24N6O3/c1-35-25(34)20-9-4-5-10-22(20)30-24(33)21-17-29-23(19-8-3-2-7-18(19)21)31-13-15-32(16-14-31)26-27-11-6-12-28-26/h2-12,17H,13-16H2,1H3,(H,30,33)
InChIKeyHCPKIBIMVMWSHV-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate

methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate (PubChem CID 22334043) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate
PubChem CID22334043
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Namemethyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C26H24N6O3/c1-35-25(34)20-9-4-5-10-22(20)30-24(33)21-17-29-23(19-8-3-2-7-18(19)21)31-13-15-32(16-14-31)26-27-11-6-12-28-26/h2-12,17H,13-16H2,1H3,(H,30,33)
InChIKeyHCPKIBIMVMWSHV-UHFFFAOYSA-N
XLogP3.39
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate (CID 22334043) is methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12.
What is the InChIKey of methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
The InChIKey is HCPKIBIMVMWSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-35-25(34)20-9-4-5-10-22(20)30-24(33)21-17-29-23(19-8-3-2-7-18(19)21)31-13-15-32(16-14-31)26-27-11-6-12-28-26/h2-12,17H,13-16H2,1H3,(H,30,33).
What are the key properties of methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate?
methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate has a molecular weight of 468.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 22334043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).