5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C23H27N7O4 — CID 123560220

IUPAC5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCN(C(=O)Cc3ccc(N4C=NNN4)nc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H27N7O4/c1-15-17(3-4-18-19(15)13-34-23(18)33)20(31)12-28-6-8-29(9-7-28)22(32)10-16-2-5-21(24-11-16)30-14-25-26-27-30/h2-5,11,14,20,26-27,31H,6-10,12-13H2,1H3
InChIKeySAKFPRZLYNGNNO-UHFFFAOYSA-N
MW465.51 g/mol
LogP0.25
Rot. Bonds6

About 5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 123560220) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID123560220
Molecular FormulaC23H27N7O4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCN(C(=O)Cc3ccc(N4C=NNN4)nc3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H27N7O4/c1-15-17(3-4-18-19(15)13-34-23(18)33)20(31)12-28-6-8-29(9-7-28)22(32)10-16-2-5-21(24-11-16)30-14-25-26-27-30/h2-5,11,14,20,26-27,31H,6-10,12-13H2,1H3
InChIKeySAKFPRZLYNGNNO-UHFFFAOYSA-N
XLogP0.25
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 138528125
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-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-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 158674895
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557676
5-[(1R)-1-hydroxy-2-(11-hydroxy-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 122668687
6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 90707129
5-[(1R)-2-(4-aminopiperidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 86730581
6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile
CID 91439958
6-[2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 71557519
5-[(1S)-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 131636499
9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-(4-methyl-5-oxo-2H-furan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 121315839

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 123560220) is 5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CN2CCN(C(=O)Cc3ccc(N4C=NNN4)nc3)CC2)ccc2c1COC2=O.
What is the InChIKey of 5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is SAKFPRZLYNGNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-15-17(3-4-18-19(15)13-34-23(18)33)20(31)12-28-6-8-29(9-7-28)22(32)10-16-2-5-21(24-11-16)30-14-25-26-27-30/h2-5,11,14,20,26-27,31H,6-10,12-13H2,1H3.
What are the key properties of 5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 465.51 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[6-(2,3-dihydrotetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 123560220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).