ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate

C26H28N4O6 — CID 11237216

IUPACethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(N3CCN(c4ccccc4OC)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C26H28N4O6/c1-3-36-26(32)19-16-29(17-8-9-17)21-15-22(23(30(33)34)14-18(21)25(19)31)28-12-10-27(11-13-28)20-6-4-5-7-24(20)35-2/h4-7,14-17H,3,8-13H2,1-2H3
InChIKeyXVRJHPMAZMHOAW-UHFFFAOYSA-N
MW492.53 g/mol
LogP3.76
Rot. Bonds7

About ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 11237216) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate
PubChem CID11237216
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Nameethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(N3CCN(c4ccccc4OC)CC3)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C26H28N4O6/c1-3-36-26(32)19-16-29(17-8-9-17)21-15-22(23(30(33)34)14-18(21)25(19)31)28-12-10-27(11-13-28)20-6-4-5-7-24(20)35-2/h4-7,14-17H,3,8-13H2,1-2H3
InChIKeyXVRJHPMAZMHOAW-UHFFFAOYSA-N
XLogP3.76
TPSA107.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-(2-aminoethylsulfanyl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylate
CID 11740315
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate
CID 50879094
ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 50879139
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 10092266
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
(2-chlorophenyl)methyl 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
CID 46861147
1-cyclopropyl-7-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71460514
ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
ethyl 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-6-nitro-4-oxo-1-(4-piperazin-1-yl-2-pyridinyl)quinoline-3-carboxylate
CID 11354191

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate (CID 11237216) is ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(c4ccccc4OC)CC3)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is XVRJHPMAZMHOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-3-36-26(32)19-16-29(17-8-9-17)21-15-22(23(30(33)34)14-18(21)25(19)31)28-12-10-27(11-13-28)20-6-4-5-7-24(20)35-2/h4-7,14-17H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 11237216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).