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

C29H34N8O4 — CID 19511990

IUPACethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-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(C)nc4C)nc4ccccc34)c(C)n2)CC1
InChIInChI=1S/C29H34N8O4/c1-6-41-29(40)36-13-11-35(12-14-36)28(39)20(4)37-17-26(19(3)33-37)31-27(38)22-15-25(23-16-34(5)32-18(23)2)30-24-10-8-7-9-21(22)24/h7-10,15-17,20H,6,11-14H2,1-5H3,(H,31,38)
InChIKeyDUMFWWHWOCVYSC-UHFFFAOYSA-N
MW558.64 g/mol
LogP3.56
Rot. Bonds6

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

ethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19511990) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19511990
Molecular FormulaC29H34N8O4
Molecular Weight558.64 g/mol
Exact Mass558.27
IUPAC Nameethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-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(C)nc4C)nc4ccccc34)c(C)n2)CC1
InChIInChI=1S/C29H34N8O4/c1-6-41-29(40)36-13-11-35(12-14-36)28(39)20(4)37-17-26(19(3)33-37)31-27(38)22-15-25(23-16-34(5)32-18(23)2)30-24-10-8-7-9-21(22)24/h7-10,15-17,20H,6,11-14H2,1-5H3,(H,31,38)
InChIKeyDUMFWWHWOCVYSC-UHFFFAOYSA-N
XLogP3.56
TPSA127.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
ethyl 4-[2-[4-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19262146
ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate
CID 19511921
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
N-(4-acetamidophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511719
methyl 2-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19511808
2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487765
2-(1,3-dimethylpyrazol-4-yl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 19511939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19511990) is ethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-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-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-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(C)nc4C)nc4ccccc34)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is DUMFWWHWOCVYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-6-41-29(40)36-13-11-35(12-14-36)28(39)20(4)37-17-26(19(3)33-37)31-27(38)22-15-25(23-16-34(5)32-18(23)2)30-24-10-8-7-9-21(22)24/h7-10,15-17,20H,6,11-14H2,1-5H3,(H,31,38).
What are the key properties of ethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 558.64 g/mol, XLogP of 3.56, 6 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-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19511990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).