propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate

C24H23ClN4O4 — CID 145292717

IUPACpropyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(N=O)cc4)nc3c2)CC1
InChIInChI=1S/C24H23ClN4O4/c1-2-13-33-24(31)29-11-9-28(10-12-29)23(30)17-5-8-19-20(25)15-21(26-22(19)14-17)16-3-6-18(27-32)7-4-16/h3-8,14-15H,2,9-13H2,1H3
InChIKeyJCYWUMMISVPAKO-UHFFFAOYSA-N
MW466.93 g/mol
LogP5.26
Rot. Bonds5

About propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate

propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 145292717) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID145292717
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Namepropyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(N=O)cc4)nc3c2)CC1
InChIInChI=1S/C24H23ClN4O4/c1-2-13-33-24(31)29-11-9-28(10-12-29)23(30)17-5-8-19-20(25)15-21(26-22(19)14-17)16-3-6-18(27-32)7-4-16/h3-8,14-15H,2,9-13H2,1H3
InChIKeyJCYWUMMISVPAKO-UHFFFAOYSA-N
XLogP5.26
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate (CID 145292717) is propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(N=O)cc4)nc3c2)CC1.
What is the InChIKey of propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is JCYWUMMISVPAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-2-13-33-24(31)29-11-9-28(10-12-29)23(30)17-5-8-19-20(25)15-21(26-22(19)14-17)16-3-6-18(27-32)7-4-16/h3-8,14-15H,2,9-13H2,1H3.
What are the key properties of propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate?
propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 466.93 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 145292717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).