propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate

C27H29ClN4O4 — CID 126753641

IUPACpropyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)NC)c(C)c4)nc3c2)CC1
InChIInChI=1S/C27H29ClN4O4/c1-4-13-36-27(35)32-11-9-31(10-12-32)26(34)19-6-8-21-22(28)16-23(30-24(21)15-19)18-5-7-20(17(2)14-18)25(33)29-3/h5-8,14-16H,4,9-13H2,1-3H3,(H,29,33)
InChIKeyHZKVQBWJYQXYKB-UHFFFAOYSA-N
MW509.01 g/mol
LogP4.53
Rot. Bonds5

About propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate

propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 126753641) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID126753641
Molecular FormulaC27H29ClN4O4
Molecular Weight509.01 g/mol
Exact Mass508.19
IUPAC Namepropyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)NC)c(C)c4)nc3c2)CC1
InChIInChI=1S/C27H29ClN4O4/c1-4-13-36-27(35)32-11-9-31(10-12-32)26(34)19-6-8-21-22(28)16-23(30-24(21)15-19)18-5-7-20(17(2)14-18)25(33)29-3/h5-8,14-16H,4,9-13H2,1-3H3,(H,29,33)
InChIKeyHZKVQBWJYQXYKB-UHFFFAOYSA-N
XLogP4.53
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-[4-chloro-2-(4-nitrosophenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292717
propyl 4-[4-chloro-2-(4-fluoro-3-formylphenyl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 129029414
propyl 4-[4-chloro-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126754081
propyl 4-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 126753708
butyl 4-[2-(2-aminopyrimidin-5-yl)-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292179
propyl (2S)-2-amino-4-[4-chloro-2-[4-(methylaminomethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 163946750
propyl 4-[2-(1H-indazol-5-yl)-4-methylquinoline-7-carbonyl]piperazine-1-carboxylate
CID 163801094
propyl (2S)-2-amino-4-[2-[3-(aminomethyl)-4-hydroxyphenyl]-4-chloroquinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292676
propyl 2-amino-4-[4-chloro-2-[4-hydroxy-3-(hydroxymethyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292508
butyl 4-[4-methyl-2-(3-methyl-1H-indol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292408
3-iodopropyl 4-[4-chloro-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)quinoline-7-carbonyl]piperazine-1-carboxylate
CID 145292885
propyl (2S)-2-amino-4-[4-chloro-2-[3-(dimethylamino)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
CID 163638474

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate (CID 126753641) is propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)NC)c(C)c4)nc3c2)CC1.
What is the InChIKey of propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is HZKVQBWJYQXYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-4-13-36-27(35)32-11-9-31(10-12-32)26(34)19-6-8-21-22(28)16-23(30-24(21)15-19)18-5-7-20(17(2)14-18)25(33)29-3/h5-8,14-16H,4,9-13H2,1-3H3,(H,29,33).
What are the key properties of propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 509.01 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-chloro-2-[3-methyl-4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 126753641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).