tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid

C25H30FN5O4 — CID 22346313

IUPACtert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid
SMILESCC(C)(C)N(CCNCCc1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12)C(=O)O
InChIInChI=1S/C25H30FN5O4/c1-25(2,3)31(24(34)35)14-13-27-12-10-19-18-5-4-11-28-20(18)22(32)21(30-19)23(33)29-15-16-6-8-17(26)9-7-16/h4-9,11,27,32H,10,12-15H2,1-3H3,(H,29,33)(H,34,35)
InChIKeyROYZKPXKOOHAIB-UHFFFAOYSA-N
MW483.54 g/mol
LogP3.32
Rot. Bonds9

About tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid

tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid (PubChem CID 22346313) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid
PubChem CID22346313
Molecular FormulaC25H30FN5O4
Molecular Weight483.54 g/mol
Exact Mass483.23
IUPAC Nametert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid
SMILESCC(C)(C)N(CCNCCc1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12)C(=O)O
InChIInChI=1S/C25H30FN5O4/c1-25(2,3)31(24(34)35)14-13-27-12-10-19-18-5-4-11-28-20(18)22(32)21(30-19)23(33)29-15-16-6-8-17(26)9-7-16/h4-9,11,27,32H,10,12-15H2,1-3H3,(H,29,33)(H,34,35)
InChIKeyROYZKPXKOOHAIB-UHFFFAOYSA-N
XLogP3.32
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridine-5-carboxylate
CID 141443978
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 86280638
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazin-1-yl)-1,6-naphthyridine-7-carboxamide
CID 15958274
5-[2-(dimethylamino)-2-oxoethoxy]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346292
5-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 90938906
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(5-oxopyrrolidin-3-yl)-1,6-naphthyridine-7-carboxamide
CID 44579015
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-[1-methyl-2-(methylamino)-5-oxopyrrolidin-3-yl]-1,6-naphthyridine-7-carboxamide
CID 22346272
N-[(3,5-difluorophenyl)methyl]-8-hydroxy-5-methylsulfonyl-1,6-naphthyridine-7-carboxamide
CID 22346274
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxo-1,3-diazinan-1-yl)-1,6-naphthyridine-7-carboxamide
CID 22346465
8-(2-aminoethylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376182
5-(1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 142135337
tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate
CID 70130185

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid (CID 22346313) is tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid is CC(C)(C)N(CCNCCc1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12)C(=O)O.
What is the InChIKey of tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid?
The InChIKey is ROYZKPXKOOHAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-25(2,3)31(24(34)35)14-13-27-12-10-19-18-5-4-11-28-20(18)22(32)21(30-19)23(33)29-15-16-6-8-17(26)9-7-16/h4-9,11,27,32H,10,12-15H2,1-3H3,(H,29,33)(H,34,35).
What are the key properties of tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid?
tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid has a molecular weight of 483.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid is sourced from PubChem (CID 22346313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).