tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate

C29H33F2N5O6 — CID 71613727

IUPACtert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate
SMILESCCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(=O)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)c(F)c21
InChIInChI=1S/C29H33F2N5O6/c1-7-33-15-20(27(38)32-18-9-8-16(2)22(12-18)36(40)41)26(37)19-13-21(30)25(23(31)24(19)33)34-10-11-35(17(3)14-34)28(39)42-29(4,5)6/h8-9,12-13,15,17H,7,10-11,14H2,1-6H3,(H,32,38)
InChIKeyDXKLWKGQYXQHFD-UHFFFAOYSA-N
MW585.61 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 71613727) has the molecular formula C29H33F2N5O6 and a molecular weight of 585.61 g/mol. Its IUPAC name is tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate
PubChem CID71613727
Molecular FormulaC29H33F2N5O6
Molecular Weight585.61 g/mol
Exact Mass585.24
IUPAC Nametert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate
SMILESCCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(=O)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)c(F)c21
InChIInChI=1S/C29H33F2N5O6/c1-7-33-15-20(27(38)32-18-9-8-16(2)22(12-18)36(40)41)26(37)19-13-21(30)25(23(31)24(19)33)34-10-11-35(17(3)14-34)28(39)42-29(4,5)6/h8-9,12-13,15,17H,7,10-11,14H2,1-6H3,(H,32,38)
InChIKeyDXKLWKGQYXQHFD-UHFFFAOYSA-N
XLogP5.21
TPSA127.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate (CID 71613727) is tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate is CCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(=O)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)c(F)c21.
What is the InChIKey of tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is DXKLWKGQYXQHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O6/c1-7-33-15-20(27(38)32-18-9-8-16(2)22(12-18)36(40)41)26(37)19-13-21(30)25(23(31)24(19)33)34-10-11-35(17(3)14-34)28(39)42-29(4,5)6/h8-9,12-13,15,17H,7,10-11,14H2,1-6H3,(H,32,38).
What are the key properties of tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 585.61 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-ethyl-6,8-difluoro-3-[(4-methyl-3-nitrophenyl)carbamoyl]-4-oxoquinolin-7-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 71613727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).