ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate

C25H29N7O3 — CID 126478608

IUPACethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)CC1
InChIInChI=1S/C25H29N7O3/c1-2-35-25(34)32-16-12-30(13-17-32)23(33)21-18-28-22(20-7-4-3-6-19(20)21)29-10-14-31(15-11-29)24-26-8-5-9-27-24/h3-9,18H,2,10-17H2,1H3
InChIKeyHPUUTXPBTOAMMV-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.27
Rot. Bonds4

About ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate (PubChem CID 126478608) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate
PubChem CID126478608
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Nameethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)CC1
InChIInChI=1S/C25H29N7O3/c1-2-35-25(34)32-16-12-30(13-17-32)23(33)21-18-28-22(20-7-4-3-6-19(20)21)29-10-14-31(15-11-29)24-26-8-5-9-27-24/h3-9,18H,2,10-17H2,1H3
InChIKeyHPUUTXPBTOAMMV-UHFFFAOYSA-N
XLogP2.27
TPSA95.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-Ethyl-9-methyl-13-[2-(pyrimidin-5-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470732
2-(4-Methylphenyl)-4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoline
CID 2093195
2-[4-(4-Pyridin-2-ylpiperazin-1-yl)butyl]-3,4-dihydroisoquinolin-1-one
CID 44582113
2-[6-(4-Pyridin-2-ylpiperazin-1-yl)hexyl]benzo[de]isoquinoline-1,3-dione
CID 21557475
6-[2-[[5-(4-Ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168273323
6-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 168288387
6-[5-Fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168288432
7-Amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido(2,3-d)pyrimidine-6-carboxamide
CID 25023707
6-Methyl-2-(2-pyridinyl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}quinoline
CID 1257106
2-(4-oxo-4-(4-(pyridin-2-yl)piperazin-1-yl)butyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2917103
2-[2-Oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 2919597
2-(4-oxo-4-(4-(pyrimidin-2-yl)piperazin-1-yl)butyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2941202

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate (CID 126478608) is ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is HPUUTXPBTOAMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-2-35-25(34)32-16-12-30(13-17-32)23(33)21-18-28-22(20-7-4-3-6-19(20)21)29-10-14-31(15-11-29)24-26-8-5-9-27-24/h3-9,18H,2,10-17H2,1H3.
What are the key properties of ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 126478608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).