5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C26H27N7O4 — CID 71557029

IUPAC5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2C3CCC2C2CCC3N2C(=O)c2ccc(-n3cnnn3)nc2)ccc2c1COC2=O
InChIInChI=1S/C26H27N7O4/c1-14-16(3-4-17-18(14)12-37-26(17)36)23(34)11-31-19-5-6-20(31)22-8-7-21(19)33(22)25(35)15-2-9-24(27-10-15)32-13-28-29-30-32/h2-4,9-10,13,19-23,34H,5-8,11-12H2,1H3/t19?,20?,21?,22?,23-/m0/s1
InChIKeyKHFHIKDBTAMZLO-IMOXWJRASA-N
MW501.55 g/mol
LogP1.59
Rot. Bonds5

About 5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557029) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71557029
Molecular FormulaC26H27N7O4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Name5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2C3CCC2C2CCC3N2C(=O)c2ccc(-n3cnnn3)nc2)ccc2c1COC2=O
InChIInChI=1S/C26H27N7O4/c1-14-16(3-4-17-18(14)12-37-26(17)36)23(34)11-31-19-5-6-20(31)22-8-7-21(19)33(22)25(35)15-2-9-24(27-10-15)32-13-28-29-30-32/h2-4,9-10,13,19-23,34H,5-8,11-12H2,1H3/t19?,20?,21?,22?,23-/m0/s1
InChIKeyKHFHIKDBTAMZLO-IMOXWJRASA-N
XLogP1.59
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71557029) is 5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2C3CCC2C2CCC3N2C(=O)c2ccc(-n3cnnn3)nc2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is KHFHIKDBTAMZLO-IMOXWJRASA-N. The full InChI is InChI=1S/C26H27N7O4/c1-14-16(3-4-17-18(14)12-37-26(17)36)23(34)11-31-19-5-6-20(31)22-8-7-21(19)33(22)25(35)15-2-9-24(27-10-15)32-13-28-29-30-32/h2-4,9-10,13,19-23,34H,5-8,11-12H2,1H3/t19?,20?,21?,22?,23-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 501.55 g/mol, XLogP of 1.59, 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-[10-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71557029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).