tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid

C22H27N3O4 — CID 69234125

IUPACtert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid
SMILESCOc1ccc(CCN2C(=O)C(N(C(=O)O)C(C)(C)C)Cc3ncccc32)cc1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)25(21(27)28)19-14-17-18(6-5-12-23-17)24(20(19)26)13-11-15-7-9-16(29-4)10-8-15/h5-10,12,19H,11,13-14H2,1-4H3,(H,27,28)
InChIKeyWDSMEGBPRLPSJF-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid

tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid (PubChem CID 69234125) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid
PubChem CID69234125
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nametert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid
SMILESCOc1ccc(CCN2C(=O)C(N(C(=O)O)C(C)(C)C)Cc3ncccc32)cc1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)25(21(27)28)19-14-17-18(6-5-12-23-17)24(20(19)26)13-11-15-7-9-16(29-4)10-8-15/h5-10,12,19H,11,13-14H2,1-4H3,(H,27,28)
InChIKeyWDSMEGBPRLPSJF-UHFFFAOYSA-N
XLogP3.37
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[(2R)-1-(2-fluorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]amino]-4-oxobutan-2-yl]carbamic acid
CID 69230966
2-[1-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-naphthyridin-2-yl]-2-phenylpropanamide
CID 91283137
methyl 2-(3-methyl-2-oxo-3,4-dihydro-1,5-naphthyridin-1-yl)acetate
CID 71021477
(3aS)-5-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one
CID 167433621
2-[(4R)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-pyridin-2-ylacetamide
CID 99871448
1-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroquinoxalin-2-one
CID 65446883
(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]imidazolidine-2,4-dione
CID 75489932
8-chloro-11-[2-(4-methoxyphenyl)ethyl]-6-methylpyrido[3,2-c][2,1,5]benzothiadiazepine 5,5-dioxide
CID 11502869
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
N-[1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-(methylamino)pyridine-3-carboxamide
CID 56894023
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-N-(2-phenylethyl)butanamide
CID 23743857
3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-pyridin-2-ylprop-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 75099006

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid (CID 69234125) is tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid is COc1ccc(CCN2C(=O)C(N(C(=O)O)C(C)(C)C)Cc3ncccc32)cc1.
What is the InChIKey of tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
The InChIKey is WDSMEGBPRLPSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)25(21(27)28)19-14-17-18(6-5-12-23-17)24(20(19)26)13-11-15-7-9-16(29-4)10-8-15/h5-10,12,19H,11,13-14H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid?
tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid has a molecular weight of 397.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(4-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]carbamic acid is sourced from PubChem (CID 69234125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).