5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C24H25N7O4 — CID 71557028

IUPAC5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2[C@@H]3CC[C@H]2CN(C(=O)c2ccc(-n4cnnn4)nc2)C3)ccc2c1COC2=O
InChIInChI=1S/C24H25N7O4/c1-14-18(5-6-19-20(14)12-35-24(19)34)21(32)11-30-16-3-4-17(30)10-29(9-16)23(33)15-2-7-22(25-8-15)31-13-26-27-28-31/h2,5-8,13,16-17,21,32H,3-4,9-12H2,1H3/t16-,17+,21-/m0/s1
InChIKeyZYPLOYHOVWZTFE-FVJLSDCUSA-N
MW475.51 g/mol
LogP1.06
Rot. Bonds5

About 5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557028) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71557028
Molecular FormulaC24H25N7O4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2[C@@H]3CC[C@H]2CN(C(=O)c2ccc(-n4cnnn4)nc2)C3)ccc2c1COC2=O
InChIInChI=1S/C24H25N7O4/c1-14-18(5-6-19-20(14)12-35-24(19)34)21(32)11-30-16-3-4-17(30)10-29(9-16)23(33)15-2-7-22(25-8-15)31-13-26-27-28-31/h2,5-8,13,16-17,21,32H,3-4,9-12H2,1H3/t16-,17+,21-/m0/s1
InChIKeyZYPLOYHOVWZTFE-FVJLSDCUSA-N
XLogP1.06
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71557028) is 5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2[C@@H]3CC[C@H]2CN(C(=O)c2ccc(-n4cnnn4)nc2)C3)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is ZYPLOYHOVWZTFE-FVJLSDCUSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-14-18(5-6-19-20(14)12-35-24(19)34)21(32)11-30-16-3-4-17(30)10-29(9-16)23(33)15-2-7-22(25-8-15)31-13-26-27-28-31/h2,5-8,13,16-17,21,32H,3-4,9-12H2,1H3/t16-,17+,21-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 475.51 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[(1S,5R)-3-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71557028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).