butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

C28H38N6O6 — CID 68598223

IUPACbutyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCNCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C28H38N6O6/c1-3-4-15-39-28(38)34-13-11-33(12-14-34)25(35)18-30-27(37)23-17-24(21-6-5-20(2)16-22(21)31-23)40-19-26(36)32-9-7-29-8-10-32/h5-6,16-17,29H,3-4,7-15,18-19H2,1-2H3,(H,30,37)
InChIKeyWKWAOKKDLIGYNZ-UHFFFAOYSA-N
MW554.65 g/mol
LogP1.16
Rot. Bonds9

About butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 68598223) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
PubChem CID68598223
Molecular FormulaC28H38N6O6
Molecular Weight554.65 g/mol
Exact Mass554.29
IUPAC Namebutyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCNCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C28H38N6O6/c1-3-4-15-39-28(38)34-13-11-33(12-14-34)25(35)18-30-27(37)23-17-24(21-6-5-20(2)16-22(21)31-23)40-19-26(36)32-9-7-29-8-10-32/h5-6,16-17,29H,3-4,7-15,18-19H2,1-2H3,(H,30,37)
InChIKeyWKWAOKKDLIGYNZ-UHFFFAOYSA-N
XLogP1.16
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[2-[2-[[2-(4-butoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]-7-methylquinolin-4-yl]oxyacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 68600401
butyl 4-[2-[[4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68599976
butyl 4-[2-[[7-methyl-4-[2-oxo-2-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68601207
butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68599753
butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68599629
butyl 4-[2-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68600530
butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68599189
butyl 4-[2-[[4-[2-[2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68764971
butyl 4-[2-[[4-[2-[4-cyano-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68736493
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68597630
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68599310
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68598180

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 68598223) is butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCNCC3)c3ccc(C)cc3n2)CC1.
What is the InChIKey of butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
The InChIKey is WKWAOKKDLIGYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O6/c1-3-4-15-39-28(38)34-13-11-33(12-14-34)25(35)18-30-27(37)23-17-24(21-6-5-20(2)16-22(21)31-23)40-19-26(36)32-9-7-29-8-10-32/h5-6,16-17,29H,3-4,7-15,18-19H2,1-2H3,(H,30,37).
What are the key properties of butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?
butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68598223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).