5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C26H29N7O4 — CID 71557649

IUPAC5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCC3(CCCN(C(=O)c4ccc(-n5cnnn5)nc4)C3)C2)ccc2c1COC2=O
InChIInChI=1S/C26H29N7O4/c1-17-19(4-5-20-21(17)13-37-25(20)36)22(34)12-31-10-8-26(14-31)7-2-9-32(15-26)24(35)18-3-6-23(27-11-18)33-16-28-29-30-33/h3-6,11,16,22,34H,2,7-10,12-15H2,1H3/t22-,26?/m0/s1
InChIKeyONILRHXUYGQNLH-CHQVSRGASA-N
MW503.56 g/mol
LogP1.70
Rot. Bonds5

About 5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557649) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71557649
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC Name5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCC3(CCCN(C(=O)c4ccc(-n5cnnn5)nc4)C3)C2)ccc2c1COC2=O
InChIInChI=1S/C26H29N7O4/c1-17-19(4-5-20-21(17)13-37-25(20)36)22(34)12-31-10-8-26(14-31)7-2-9-32(15-26)24(35)18-3-6-23(27-11-18)33-16-28-29-30-33/h3-6,11,16,22,34H,2,7-10,12-15H2,1H3/t22-,26?/m0/s1
InChIKeyONILRHXUYGQNLH-CHQVSRGASA-N
XLogP1.70
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-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-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71557649) is 5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCC3(CCCN(C(=O)c4ccc(-n5cnnn5)nc4)C3)C2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is ONILRHXUYGQNLH-CHQVSRGASA-N. The full InChI is InChI=1S/C26H29N7O4/c1-17-19(4-5-20-21(17)13-37-25(20)36)22(34)12-31-10-8-26(14-31)7-2-9-32(15-26)24(35)18-3-6-23(27-11-18)33-16-28-29-30-33/h3-6,11,16,22,34H,2,7-10,12-15H2,1H3/t22-,26?/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 503.56 g/mol, XLogP of 1.70, 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-[7-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71557649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).