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

C29H30N4O6S — CID 143011043

IUPACethyl 1-[[4-(1-hydroxyethoxy)phenyl]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/C29H30N4O6S/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/h4-12,17,19,34H,3,13-16,18H2,1-2H3
InChIKeyLDYWZFIVFCXXOF-UHFFFAOYSA-N
MW562.65 g/mol
LogP3.36
Rot. Bonds8

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

ethyl 1-[[4-(1-hydroxyethoxy)phenyl]methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (PubChem CID 143011043) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is ethyl 1-[[4-(1-hydroxyethoxy)phenyl]methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(1-hydroxyethoxy)phenyl]methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
PubChem CID143011043
Molecular FormulaC29H30N4O6S
Molecular Weight562.65 g/mol
Exact Mass562.19
IUPAC Nameethyl 1-[[4-(1-hydroxyethoxy)phenyl]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/C29H30N4O6S/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/h4-12,17,19,34H,3,13-16,18H2,1-2H3
InChIKeyLDYWZFIVFCXXOF-UHFFFAOYSA-N
XLogP3.36
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(1-hydroxyethoxy)phenyl]methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[[4-(1-hydroxyethoxy)phenyl]methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (CID 143011043) is ethyl 1-[[4-(1-hydroxyethoxy)phenyl]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-(1-hydroxyethoxy)phenyl]methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-(1-hydroxyethoxy)phenyl]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-(1-hydroxyethoxy)phenyl]methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is LDYWZFIVFCXXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/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/h4-12,17,19,34H,3,13-16,18H2,1-2H3.
What are the key properties of ethyl 1-[[4-(1-hydroxyethoxy)phenyl]methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
ethyl 1-[[4-(1-hydroxyethoxy)phenyl]methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 562.65 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(1-hydroxyethoxy)phenyl]methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 143011043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).