but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate

C25H26ClN5O4 — CID 145292533

IUPACbut-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESC=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnn(C5COC5)c4)nc3c2)CC1
InChIInChI=1S/C25H26ClN5O4/c1-2-3-10-35-25(33)30-8-6-29(7-9-30)24(32)17-4-5-20-21(26)12-22(28-23(20)11-17)18-13-27-31(14-18)19-15-34-16-19/h2,4-5,11-14,19H,1,3,6-10,15-16H2
InChIKeyDDPQNSWXJWHNMH-UHFFFAOYSA-N
MW495.97 g/mol
LogP3.79
Rot. Bonds6

About but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate

but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 145292533) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebut-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID145292533
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Namebut-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESC=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnn(C5COC5)c4)nc3c2)CC1
InChIInChI=1S/C25H26ClN5O4/c1-2-3-10-35-25(33)30-8-6-29(7-9-30)24(32)17-4-5-20-21(26)12-22(28-23(20)11-17)18-13-27-31(14-18)19-15-34-16-19/h2,4-5,11-14,19H,1,3,6-10,15-16H2
InChIKeyDDPQNSWXJWHNMH-UHFFFAOYSA-N
XLogP3.79
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate (CID 145292533) is but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate is C=CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4cnn(C5COC5)c4)nc3c2)CC1.
What is the InChIKey of but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is DDPQNSWXJWHNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-2-3-10-35-25(33)30-8-6-29(7-9-30)24(32)17-4-5-20-21(26)12-22(28-23(20)11-17)18-13-27-31(14-18)19-15-34-16-19/h2,4-5,11-14,19H,1,3,6-10,15-16H2.
What are the key properties of but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate?
but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 495.97 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 4-[4-chloro-2-[1-(oxetan-3-yl)pyrazol-4-yl]quinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 145292533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).