tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate

C21H24ClN3O3 — CID 170748102

IUPACtert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate
SMILESCC(c1cccc(Cl)c1)N1C(=O)CCc2nc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H24ClN3O3/c1-13(14-6-5-7-15(22)12-14)25-17-9-10-18(23-16(17)8-11-19(25)26)24-20(27)28-21(2,3)4/h5-7,9-10,12-13H,8,11H2,1-4H3,(H,23,24,27)
InChIKeyJIBCLFHJDVJNFB-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate

tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate (PubChem CID 170748102) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate
PubChem CID170748102
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Nametert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate
SMILESCC(c1cccc(Cl)c1)N1C(=O)CCc2nc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H24ClN3O3/c1-13(14-6-5-7-15(22)12-14)25-17-9-10-18(23-16(17)8-11-19(25)26)24-20(27)28-21(2,3)4/h5-7,9-10,12-13H,8,11H2,1-4H3,(H,23,24,27)
InChIKeyJIBCLFHJDVJNFB-UHFFFAOYSA-N
XLogP5.12
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate with MolForge

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Related Compounds

1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea
CID 170748090
tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate
CID 125498788
tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 178034442
tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745
tert-butyl N-[(R)-(2,5-dioxopyrrolidin-1-yl)-phenylmethyl]carbamate
CID 134961016
tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate
CID 113033323
tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
CID 178071288
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126
tert-butyl N-[6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]carbamate
CID 168506921
methyl 1-[1-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692613
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558
tert-butyl N-(6-chloropyridazin-3-yl)carbamate
CID 57415766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate (CID 170748102) is tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate is CC(c1cccc(Cl)c1)N1C(=O)CCc2nc(NC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate?
The InChIKey is JIBCLFHJDVJNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-13(14-6-5-7-15(22)12-14)25-17-9-10-18(23-16(17)8-11-19(25)26)24-20(27)28-21(2,3)4/h5-7,9-10,12-13H,8,11H2,1-4H3,(H,23,24,27).
What are the key properties of tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate?
tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate has a molecular weight of 401.89 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate is sourced from PubChem (CID 170748102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).