tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C21H24BrN3O3 — CID 139573584

IUPACtert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCc1c(Br)cccc1NC(=O)c1ccc2c(n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H24BrN3O3/c1-13-15(22)6-5-7-16(13)24-19(26)18-9-8-14-12-25(11-10-17(14)23-18)20(27)28-21(2,3)4/h5-9H,10-12H2,1-4H3,(H,24,26)
InChIKeyNTROYGADBXTJHD-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.70
Rot. Bonds2

About tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 139573584) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID139573584
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Nametert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCc1c(Br)cccc1NC(=O)c1ccc2c(n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H24BrN3O3/c1-13-15(22)6-5-7-16(13)24-19(26)18-9-8-14-12-25(11-10-17(14)23-18)20(27)28-21(2,3)4/h5-9H,10-12H2,1-4H3,(H,24,26)
InChIKeyNTROYGADBXTJHD-UHFFFAOYSA-N
XLogP4.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
N-(3-bromo-2-methylphenyl)-6-methylpyridine-2-carboxamide
CID 113230237
6-(2,2-difluoroethyl)-N-[3-[3-[[6-(2,2-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxamide
CID 139573523
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 135148253
tert-butyl 2-(6-bromo-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 175639913
tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 135147886
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006386
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174453
tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 154766005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 139573584) is tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is Cc1c(Br)cccc1NC(=O)c1ccc2c(n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is NTROYGADBXTJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-13-15(22)6-5-7-16(13)24-19(26)18-9-8-14-12-25(11-10-17(14)23-18)20(27)28-21(2,3)4/h5-9H,10-12H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 446.35 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 139573584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).