5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one

C28H33N3O6 — CID 118580014

IUPAC5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H](CN2CCN(CC(O)c3ccc4c(c3C3CC3)COC4=O)CC2)NO)ccc2c1COC2=O
InChIInChI=1S/C28H33N3O6/c1-16-18(4-5-19-22(16)14-36-27(19)33)24(29-35)12-30-8-10-31(11-9-30)13-25(32)21-7-6-20-23(15-37-28(20)34)26(21)17-2-3-17/h4-7,17,24-25,29,32,35H,2-3,8-15H2,1H3/t24-,25?/m0/s1
InChIKeyXPADUDLZDNDOCM-SKCDSABHSA-N
MW507.59 g/mol
LogP2.58
Rot. Bonds8

About 5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 118580014) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID118580014
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c([C@H](CN2CCN(CC(O)c3ccc4c(c3C3CC3)COC4=O)CC2)NO)ccc2c1COC2=O
InChIInChI=1S/C28H33N3O6/c1-16-18(4-5-19-22(16)14-36-27(19)33)24(29-35)12-30-8-10-31(11-9-30)13-25(32)21-7-6-20-23(15-37-28(20)34)26(21)17-2-3-17/h4-7,17,24-25,29,32,35H,2-3,8-15H2,1H3/t24-,25?/m0/s1
InChIKeyXPADUDLZDNDOCM-SKCDSABHSA-N
XLogP2.58
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 118580014) is 5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@H](CN2CCN(CC(O)c3ccc4c(c3C3CC3)COC4=O)CC2)NO)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is XPADUDLZDNDOCM-SKCDSABHSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-16-18(4-5-19-22(16)14-36-27(19)33)24(29-35)12-30-8-10-31(11-9-30)13-25(32)21-7-6-20-23(15-37-28(20)34)26(21)17-2-3-17/h4-7,17,24-25,29,32,35H,2-3,8-15H2,1H3/t24-,25?/m0/s1.
What are the key properties of 5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 507.59 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 118580014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).