tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

C26H30N6O4 — CID 167628852

IUPACtert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cccnn2)cc1
InChIInChI=1S/C26H30N6O4/c1-16(33)21-22(17-10-12-18(13-11-17)24(34)28-20-9-7-14-27-31-20)30-23(29-21)19-8-5-6-15-32(19)25(35)36-26(2,3)4/h7,9-14,19H,5-6,8,15H2,1-4H3,(H,29,30)(H,28,31,34)/t19-/m0/s1
InChIKeySJDMWRZWKHBDEF-IBGZPJMESA-N
MW490.56 g/mol
LogP4.78
Rot. Bonds5

About tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 167628852) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID167628852
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Nametert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cccnn2)cc1
InChIInChI=1S/C26H30N6O4/c1-16(33)21-22(17-10-12-18(13-11-17)24(34)28-20-9-7-14-27-31-20)30-23(29-21)19-8-5-6-15-32(19)25(35)36-26(2,3)4/h7,9-14,19H,5-6,8,15H2,1-4H3,(H,29,30)(H,28,31,34)/t19-/m0/s1
InChIKeySJDMWRZWKHBDEF-IBGZPJMESA-N
XLogP4.78
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167652744
tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 167654514
tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 155307520
lithium;3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[5-acetyl-1-amino-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate;hydroxide
CID 167707015
tert-butyl (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]azepane-1-carboxylate
CID 155673934
ethyl 4-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307138
ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate
CID 155307440
ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307667
3-amino-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxylic acid;tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazol-2-yl]pyrrolidine-1-carboxylate
CID 167631879
(2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 175076116
tert-butyl (2S)-2-[1-amino-5-carbamoyl-4-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 155307703
tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 25229877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 167628852) is tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is CC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cccnn2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is SJDMWRZWKHBDEF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30N6O4/c1-16(33)21-22(17-10-12-18(13-11-17)24(34)28-20-9-7-14-27-31-20)30-23(29-21)19-8-5-6-15-32(19)25(35)36-26(2,3)4/h7,9-14,19H,5-6,8,15H2,1-4H3,(H,29,30)(H,28,31,34)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-acetyl-4-[4-(pyridazin-3-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167628852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).