ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

C29H28N4O6S — CID 11467121

IUPACethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccc(OC(C)=O)cc2)c1=O
InChIInChI=1S/C29H28N4O6S/c1-3-38-29(37)24-25(31-13-15-32(16-14-31)27(35)23-7-5-17-40-23)22-6-4-12-30-26(22)33(28(24)36)18-20-8-10-21(11-9-20)39-19(2)34/h4-12,17H,3,13-16,18H2,1-2H3
InChIKeyXZGSTRHVXHIDNX-UHFFFAOYSA-N
MW560.63 g/mol
LogP3.57
Rot. Bonds7

About ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (PubChem CID 11467121) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
PubChem CID11467121
Molecular FormulaC29H28N4O6S
Molecular Weight560.63 g/mol
Exact Mass560.17
IUPAC Nameethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccc(OC(C)=O)cc2)c1=O
InChIInChI=1S/C29H28N4O6S/c1-3-38-29(37)24-25(31-13-15-32(16-14-31)27(35)23-7-5-17-40-23)22-6-4-12-30-26(22)33(28(24)36)18-20-8-10-21(11-9-20)39-19(2)34/h4-12,17H,3,13-16,18H2,1-2H3
InChIKeyXZGSTRHVXHIDNX-UHFFFAOYSA-N
XLogP3.57
TPSA111.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (CID 11467121) is ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cccnc2n(Cc2ccc(OC(C)=O)cc2)c1=O.
What is the InChIKey of ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is XZGSTRHVXHIDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6S/c1-3-38-29(37)24-25(31-13-15-32(16-14-31)27(35)23-7-5-17-40-23)22-6-4-12-30-26(22)33(28(24)36)18-20-8-10-21(11-9-20)39-19(2)34/h4-12,17H,3,13-16,18H2,1-2H3.
What are the key properties of ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-acetyloxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 11467121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).