5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C24H29N7O4 — CID 71557673

IUPAC5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1cc(-n2cnnn2)ncc1[C@@H](O)CN1CCN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC1
InChIInChI=1S/C24H29N7O4/c1-15-9-23(31-14-26-27-28-31)25-10-19(15)22(33)12-30-7-5-29(6-8-30)11-21(32)17-3-4-18-20(16(17)2)13-35-24(18)34/h3-4,9-10,14,21-22,32-33H,5-8,11-13H2,1-2H3/t21-,22-/m0/s1
InChIKeySCDIGACNDVULSQ-VXKWHMMOSA-N
MW479.54 g/mol
LogP0.73
Rot. Bonds7

About 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 71557673) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID71557673
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1cc(-n2cnnn2)ncc1[C@@H](O)CN1CCN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC1
InChIInChI=1S/C24H29N7O4/c1-15-9-23(31-14-26-27-28-31)25-10-19(15)22(33)12-30-7-5-29(6-8-30)11-21(32)17-3-4-18-20(16(17)2)13-35-24(18)34/h3-4,9-10,14,21-22,32-33H,5-8,11-13H2,1-2H3/t21-,22-/m0/s1
InChIKeySCDIGACNDVULSQ-VXKWHMMOSA-N
XLogP0.73
TPSA129.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-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-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 71557673) is 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1cc(-n2cnnn2)ncc1[C@@H](O)CN1CCN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC1.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is SCDIGACNDVULSQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-15-9-23(31-14-26-27-28-31)25-10-19(15)22(33)12-30-7-5-29(6-8-30)11-21(32)17-3-4-18-20(16(17)2)13-35-24(18)34/h3-4,9-10,14,21-22,32-33H,5-8,11-13H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 479.54 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 71557673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).