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

C31H29FN4O6 — CID 69482007

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide
SMILESCC(C)(CO)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C31H29FN4O6/c1-31(2,17-37)16-34-27(39)24-26(38)25-23(14-19(15-33-25)13-18-7-9-20(32)10-8-18)35(30(24)42)11-12-36-28(40)21-5-3-4-6-22(21)29(36)41/h3-10,14-15,37-38H,11-13,16-17H2,1-2H3,(H,34,39)
InChIKeyPEOTYTWXCSTOJR-UHFFFAOYSA-N
MW572.59 g/mol
LogP2.88
Rot. Bonds9

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

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide (PubChem CID 69482007) has the molecular formula C31H29FN4O6 and a molecular weight of 572.59 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide
PubChem CID69482007
Molecular FormulaC31H29FN4O6
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide
SMILESCC(C)(CO)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C31H29FN4O6/c1-31(2,17-37)16-34-27(39)24-26(38)25-23(14-19(15-33-25)13-18-7-9-20(32)10-8-18)35(30(24)42)11-12-36-28(40)21-5-3-4-6-22(21)29(36)41/h3-10,14-15,37-38H,11-13,16-17H2,1-2H3,(H,34,39)
InChIKeyPEOTYTWXCSTOJR-UHFFFAOYSA-N
XLogP2.88
TPSA141.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide (CID 69482007) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-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-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide is CC(C)(CO)CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2C(=O)c3ccccc3C2=O)c1=O.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide?
The InChIKey is PEOTYTWXCSTOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O6/c1-31(2,17-37)16-34-27(39)24-26(38)25-23(14-19(15-33-25)13-18-7-9-20(32)10-8-18)35(30(24)42)11-12-36-28(40)21-5-3-4-6-22(21)29(36)41/h3-10,14-15,37-38H,11-13,16-17H2,1-2H3,(H,34,39).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide has a molecular weight of 572.59 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 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-N-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 69482007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).