5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C27H31N7O4 — CID 71557648

IUPAC5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCCC3(CCCN(C(=O)c4ccc(-n5cnnn5)nc4)C3)C2)ccc2c1COC2=O
InChIInChI=1S/C27H31N7O4/c1-18-20(5-6-21-22(18)14-38-26(21)37)23(35)13-32-10-2-8-27(15-32)9-3-11-33(16-27)25(36)19-4-7-24(28-12-19)34-17-29-30-31-34/h4-7,12,17,23,35H,2-3,8-11,13-16H2,1H3/t23-,27?/m0/s1
InChIKeyMKXHJPBSXYFHLC-DCCUJTHKSA-N
MW517.59 g/mol
LogP2.09
Rot. Bonds5

About 5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557648) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71557648
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@@H](O)CN2CCCC3(CCCN(C(=O)c4ccc(-n5cnnn5)nc4)C3)C2)ccc2c1COC2=O
InChIInChI=1S/C27H31N7O4/c1-18-20(5-6-21-22(18)14-38-26(21)37)23(35)13-32-10-2-8-27(15-32)9-3-11-33(16-27)25(36)19-4-7-24(28-12-19)34-17-29-30-31-34/h4-7,12,17,23,35H,2-3,8-11,13-16H2,1H3/t23-,27?/m0/s1
InChIKeyMKXHJPBSXYFHLC-DCCUJTHKSA-N
XLogP2.09
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-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-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71557648) is 5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](O)CN2CCCC3(CCCN(C(=O)c4ccc(-n5cnnn5)nc4)C3)C2)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is MKXHJPBSXYFHLC-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-18-20(5-6-21-22(18)14-38-26(21)37)23(35)13-32-10-2-8-27(15-32)9-3-11-33(16-27)25(36)19-4-7-24(28-12-19)34-17-29-30-31-34/h4-7,12,17,23,35H,2-3,8-11,13-16H2,1H3/t23-,27?/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 517.59 g/mol, XLogP of 2.09, 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-[2-[6-(tetrazol-1-yl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71557648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).