tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H28N6O4 — CID 54671336

IUPACtert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2nccnc2OC2CN(C(=O)c3nc4ccccc4[nH]3)C2)C1
InChIInChI=1S/C25H28N6O4/c1-25(2,3)35-24(33)30-12-6-7-16(13-30)20-22(27-11-10-26-20)34-17-14-31(15-17)23(32)21-28-18-8-4-5-9-19(18)29-21/h4-5,7-11,17H,6,12-15H2,1-3H3,(H,28,29)
InChIKeyRPTNLUYWYOIJJA-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 54671336) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID54671336
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Nametert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2nccnc2OC2CN(C(=O)c3nc4ccccc4[nH]3)C2)C1
InChIInChI=1S/C25H28N6O4/c1-25(2,3)35-24(33)30-12-6-7-16(13-30)20-22(27-11-10-26-20)34-17-14-31(15-17)23(32)21-28-18-8-4-5-9-19(18)29-21/h4-5,7-11,17H,6,12-15H2,1-3H3,(H,28,29)
InChIKeyRPTNLUYWYOIJJA-UHFFFAOYSA-N
XLogP3.28
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 54671336) is tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2nccnc2OC2CN(C(=O)c3nc4ccccc4[nH]3)C2)C1.
What is the InChIKey of tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RPTNLUYWYOIJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-25(2,3)35-24(33)30-12-6-7-16(13-30)20-22(27-11-10-26-20)34-17-14-31(15-17)23(32)21-28-18-8-4-5-9-19(18)29-21/h4-5,7-11,17H,6,12-15H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[1-(1H-benzimidazole-2-carbonyl)azetidin-3-yl]oxypyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 54671336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).