1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide

C36H31FN4O6 — CID 66660150

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide
SMILESCc1c(Cc2ccc(F)cc2)cnc2c(O)c(C(=O)NCCOCc3ccccc3)c(=O)n(CCN3C(=O)c4ccccc4C3=O)c12
InChIInChI=1S/C36H31FN4O6/c1-22-25(19-23-11-13-26(37)14-12-23)20-39-30-31(22)40(16-17-41-34(44)27-9-5-6-10-28(27)35(41)45)36(46)29(32(30)42)33(43)38-15-18-47-21-24-7-3-2-4-8-24/h2-14,20,42H,15-19,21H2,1H3,(H,38,43)
InChIKeyKMCWHWKXSVRVFG-UHFFFAOYSA-N
MW634.66 g/mol
LogP4.38
Rot. Bonds11

About 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide (PubChem CID 66660150) has the molecular formula C36H31FN4O6 and a molecular weight of 634.66 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide
PubChem CID66660150
Molecular FormulaC36H31FN4O6
Molecular Weight634.66 g/mol
Exact Mass634.22
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide
SMILESCc1c(Cc2ccc(F)cc2)cnc2c(O)c(C(=O)NCCOCc3ccccc3)c(=O)n(CCN3C(=O)c4ccccc4C3=O)c12
InChIInChI=1S/C36H31FN4O6/c1-22-25(19-23-11-13-26(37)14-12-23)20-39-30-31(22)40(16-17-41-34(44)27-9-5-6-10-28(27)35(41)45)36(46)29(32(30)42)33(43)38-15-18-47-21-24-7-3-2-4-8-24/h2-14,20,42H,15-19,21H2,1H3,(H,38,43)
InChIKeyKMCWHWKXSVRVFG-UHFFFAOYSA-N
XLogP4.38
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.66
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide (CID 66660150) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide is Cc1c(Cc2ccc(F)cc2)cnc2c(O)c(C(=O)NCCOCc3ccccc3)c(=O)n(CCN3C(=O)c4ccccc4C3=O)c12.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide?
The InChIKey is KMCWHWKXSVRVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4O6/c1-22-25(19-23-11-13-26(37)14-12-23)20-39-30-31(22)40(16-17-41-34(44)27-9-5-6-10-28(27)35(41)45)36(46)29(32(30)42)33(43)38-15-18-47-21-24-7-3-2-4-8-24/h2-14,20,42H,15-19,21H2,1H3,(H,38,43).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide has a molecular weight of 634.66 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-N-(2-phenylmethoxyethyl)-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 66660150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).