tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C28H29ClF3N5O3 — CID 58524986

IUPACtert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCN1Cc2cnc3ccc(Cl)cc3c2N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C28H29ClF3N5O3/c1-27(2,3)40-26(39)36-11-9-35(10-12-36)23-8-6-19(14-21(23)28(30,31)32)37-24-17(16-34(4)25(37)38)15-33-22-7-5-18(29)13-20(22)24/h5-8,13-15H,9-12,16H2,1-4H3
InChIKeyGWQIZTNGRFPKRA-UHFFFAOYSA-N
MW576.02 g/mol
LogP6.67
Rot. Bonds2

About tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 58524986) has the molecular formula C28H29ClF3N5O3 and a molecular weight of 576.02 g/mol. Its IUPAC name is tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID58524986
Molecular FormulaC28H29ClF3N5O3
Molecular Weight576.02 g/mol
Exact Mass575.19
IUPAC Nametert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCN1Cc2cnc3ccc(Cl)cc3c2N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C28H29ClF3N5O3/c1-27(2,3)40-26(39)36-11-9-35(10-12-36)23-8-6-19(14-21(23)28(30,31)32)37-24-17(16-34(4)25(37)38)15-33-22-7-5-18(29)13-20(22)24/h5-8,13-15H,9-12,16H2,1-4H3
InChIKeyGWQIZTNGRFPKRA-UHFFFAOYSA-N
XLogP6.67
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.02
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 58524986) is tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CN1Cc2cnc3ccc(Cl)cc3c2N(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is GWQIZTNGRFPKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3/c1-27(2,3)40-26(39)36-11-9-35(10-12-36)23-8-6-19(14-21(23)28(30,31)32)37-24-17(16-34(4)25(37)38)15-33-22-7-5-18(29)13-20(22)24/h5-8,13-15H,9-12,16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 576.02 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58524986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).