tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

C23H28BrN3O2 — CID 123726462

IUPACtert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C2N=C(c3ccc4cc(Br)ccc4c3)CN2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H28BrN3O2/c1-14-5-10-20(27(14)22(28)29-23(2,3)4)21-25-13-19(26-21)17-7-6-16-12-18(24)9-8-15(16)11-17/h6-9,11-12,14,20-21,25H,5,10,13H2,1-4H3
InChIKeyAVIZRBDAIJEVFY-UHFFFAOYSA-N
MW458.40 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 123726462) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
PubChem CID123726462
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Nametert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C2N=C(c3ccc4cc(Br)ccc4c3)CN2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H28BrN3O2/c1-14-5-10-20(27(14)22(28)29-23(2,3)4)21-25-13-19(26-21)17-7-6-16-12-18(24)9-8-15(16)11-17/h6-9,11-12,14,20-21,25H,5,10,13H2,1-4H3
InChIKeyAVIZRBDAIJEVFY-UHFFFAOYSA-N
XLogP5.11
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)imidazolidin-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 123644705
methyl N-[(2S)-1-[(2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58545509
tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58545560
tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67522679
tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67949494
tert-butyl (5S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(dimethylamino)ethenyl]amino]-5-methylpyrrolidine-1-carboxylate
CID 68337127
tert-butyl (2S,4S)-2-[5-(6-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 68337170
tert-butyl (5S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-5-methylpyrrolidine-1-carboxylate
CID 122429485
tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate
CID 122429567
tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 123267274
tert-butyl 3-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-6-methylidene-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123742059
Tert-butyl 2-[2-methyl-4-[6-(3-methylphenyl)naphthalen-2-yl]-1,5-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
CID 123798780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (CID 123726462) is tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is CC1CCC(C2N=C(c3ccc4cc(Br)ccc4c3)CN2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is AVIZRBDAIJEVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2/c1-14-5-10-20(27(14)22(28)29-23(2,3)4)21-25-13-19(26-21)17-7-6-16-12-18(24)9-8-15(16)11-17/h6-9,11-12,14,20-21,25H,5,10,13H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 458.40 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(6-bromonaphthalen-2-yl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123726462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).