tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate

C25H27ClFN5O3 — CID 174489606

IUPACtert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2cc(Cl)ccc2c(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1N
InChIInChI=1S/C25H27ClFN5O3/c1-25(2,3)35-23(33)21-20(28)22(18-9-4-15(26)14-19(18)30-21)31-10-12-32(13-11-31)24(34)29-17-7-5-16(27)6-8-17/h4-9,14H,10-13,28H2,1-3H3,(H,29,34)
InChIKeyMMRWWFWUPSJHMO-UHFFFAOYSA-N
MW499.97 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate

tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate (PubChem CID 174489606) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate
PubChem CID174489606
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC Nametert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2cc(Cl)ccc2c(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1N
InChIInChI=1S/C25H27ClFN5O3/c1-25(2,3)35-23(33)21-20(28)22(18-9-4-15(26)14-19(18)30-21)31-10-12-32(13-11-31)24(34)29-17-7-5-16(27)6-8-17/h4-9,14H,10-13,28H2,1-3H3,(H,29,34)
InChIKeyMMRWWFWUPSJHMO-UHFFFAOYSA-N
XLogP4.92
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate (CID 174489606) is tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate is CC(C)(C)OC(=O)c1nc2cc(Cl)ccc2c(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1N.
What is the InChIKey of tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate?
The InChIKey is MMRWWFWUPSJHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-25(2,3)35-23(33)21-20(28)22(18-9-4-15(26)14-19(18)30-21)31-10-12-32(13-11-31)24(34)29-17-7-5-16(27)6-8-17/h4-9,14H,10-13,28H2,1-3H3,(H,29,34).
What are the key properties of tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate?
tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate has a molecular weight of 499.97 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-7-chloro-4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]quinoline-2-carboxylate is sourced from PubChem (CID 174489606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).