butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate

C24H28ClN5O3 — CID 145292842

IUPACbutyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnn(C)c4)nc3c2)C(C)C1
InChIInChI=1S/C24H28ClN5O3/c1-4-5-10-33-24(32)29-8-9-30(16(2)14-29)23(31)17-6-7-19-20(25)12-21(27-22(19)11-17)18-13-26-28(3)15-18/h6-7,11-13,15-16H,4-5,8-10,14H2,1-3H3
InChIKeyXMUFSURPUVTUNB-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.37
Rot. Bonds5

About butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate

butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate (PubChem CID 145292842) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate
PubChem CID145292842
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Namebutyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnn(C)c4)nc3c2)C(C)C1
InChIInChI=1S/C24H28ClN5O3/c1-4-5-10-33-24(32)29-8-9-30(16(2)14-29)23(31)17-6-7-19-20(25)12-21(27-22(19)11-17)18-13-26-28(3)15-18/h6-7,11-13,15-16H,4-5,8-10,14H2,1-3H3
InChIKeyXMUFSURPUVTUNB-UHFFFAOYSA-N
XLogP4.37
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate (CID 145292842) is butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnn(C)c4)nc3c2)C(C)C1.
What is the InChIKey of butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is XMUFSURPUVTUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-4-5-10-33-24(32)29-8-9-30(16(2)14-29)23(31)17-6-7-19-20(25)12-21(27-22(19)11-17)18-13-26-28(3)15-18/h6-7,11-13,15-16H,4-5,8-10,14H2,1-3H3.
What are the key properties of butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate?
butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 469.97 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 145292842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).