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

C26H27ClN4O4 — CID 126754007

IUPACpropyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)NC)cc4)nc3c2)CC1
InChIInChI=1S/C26H27ClN4O4/c1-3-14-35-26(34)31-12-10-30(11-13-31)25(33)19-8-9-20-21(27)16-22(29-23(20)15-19)17-4-6-18(7-5-17)24(32)28-2/h4-9,15-16H,3,10-14H2,1-2H3,(H,28,32)
InChIKeyPWXZDAKDUSEPIY-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.22
Rot. Bonds5

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

propyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate (PubChem CID 126754007) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is propyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
PubChem CID126754007
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Namepropyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate
SMILESCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)NC)cc4)nc3c2)CC1
InChIInChI=1S/C26H27ClN4O4/c1-3-14-35-26(34)31-12-10-30(11-13-31)25(33)19-8-9-20-21(27)16-22(29-23(20)15-19)17-4-6-18(7-5-17)24(32)28-2/h4-9,15-16H,3,10-14H2,1-2H3,(H,28,32)
InChIKeyPWXZDAKDUSEPIY-UHFFFAOYSA-N
XLogP4.22
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The IUPAC name of propyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate (CID 126754007) is propyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for propyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for propyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate is CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccc(C(=O)NC)cc4)nc3c2)CC1.
What is the InChIKey of propyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
The InChIKey is PWXZDAKDUSEPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-3-14-35-26(34)31-12-10-30(11-13-31)25(33)19-8-9-20-21(27)16-22(29-23(20)15-19)17-4-6-18(7-5-17)24(32)28-2/h4-9,15-16H,3,10-14H2,1-2H3,(H,28,32).
What are the key properties of propyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate?
propyl 4-[4-chloro-2-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate has a molecular weight of 494.98 g/mol, XLogP of 4.22, 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-[4-(methylcarbamoyl)phenyl]quinoline-7-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 126754007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).