ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C30H36N8O4 — CID 19511685

IUPACethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cc(-c4cn(CC)nc4C)nc4ccccc34)c(C)n2)CC1
InChIInChI=1S/C30H36N8O4/c1-6-37-17-24(19(3)33-37)26-16-23(22-10-8-9-11-25(22)31-26)28(39)32-27-18-38(34-20(27)4)21(5)29(40)35-12-14-36(15-13-35)30(41)42-7-2/h8-11,16-18,21H,6-7,12-15H2,1-5H3,(H,32,39)
InChIKeyVCXBTOVXYDYHFD-UHFFFAOYSA-N
MW572.67 g/mol
LogP4.05
Rot. Bonds7

About ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19511685) has the molecular formula C30H36N8O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19511685
Molecular FormulaC30H36N8O4
Molecular Weight572.67 g/mol
Exact Mass572.29
IUPAC Nameethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cc(-c4cn(CC)nc4C)nc4ccccc34)c(C)n2)CC1
InChIInChI=1S/C30H36N8O4/c1-6-37-17-24(19(3)33-37)26-16-23(22-10-8-9-11-25(22)31-26)28(39)32-27-18-38(34-20(27)4)21(5)29(40)35-12-14-36(15-13-35)30(41)42-7-2/h8-11,16-18,21H,6-7,12-15H2,1-5H3,(H,32,39)
InChIKeyVCXBTOVXYDYHFD-UHFFFAOYSA-N
XLogP4.05
TPSA127.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19511990
ethyl 4-[2-[4-[(2-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340900
ethyl 4-[2-[4-[(2,5-dimethylbenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341042
ethyl 4-[2-[4-(benzylcarbamothioylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447639
ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341094
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19511477
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 19511666
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(4-methoxy-2-nitrophenyl)quinoline-4-carboxamide
CID 19515707
ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447155
2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487765
ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19460123
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl]quinoline-4-carboxamide
CID 51392252

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19511685) is ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cc(-c4cn(CC)nc4C)nc4ccccc34)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is VCXBTOVXYDYHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O4/c1-6-37-17-24(19(3)33-37)26-16-23(22-10-8-9-11-25(22)31-26)28(39)32-27-18-38(34-20(27)4)21(5)29(40)35-12-14-36(15-13-35)30(41)42-7-2/h8-11,16-18,21H,6-7,12-15H2,1-5H3,(H,32,39).
What are the key properties of ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 572.67 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[[2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19511685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).