6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

C54H62N6O11 — CID 158681350

IUPAC6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1cc(C(O)CN2CCN(CC(O)c3cc4c(cc3C3CC3)C(=O)OC4)CC2)ncc1C#N.Cc1c([C@@H](O)CN2CCN(CC(O)c3ccc4c(c3C3CC3)COC4=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O6.C26H30N4O5/c1-16-18(4-5-19-22(16)14-35-27(19)33)24(31)12-29-8-10-30(11-9-29)13-25(32)21-7-6-20-23(15-36-28(20)34)26(21)17-2-3-17;1-34-25-10-22(28-12-18(25)11-27)24(32)14-30-6-4-29(5-7-30)13-23(31)21-8-17-15-35-26(33)20(17)9-19(21)16-2-3-16/h4-7,17,24-25,31-32H,2-3,8-15H2,1H3;8-10,12,16,23-24,31-32H,2-7,13-15H2,1H3/t24-,25?;/m0./s1
InChIKeyIFEABAFBFDAWLF-PQHVFQCZSA-N
MW971.12 g/mol
LogP4.49
Rot. Bonds15

About 6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one

6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 158681350) has the molecular formula C54H62N6O11 and a molecular weight of 971.12 g/mol. Its IUPAC name is 6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID158681350
Molecular FormulaC54H62N6O11
Molecular Weight971.12 g/mol
Exact Mass970.45
IUPAC Name6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1cc(C(O)CN2CCN(CC(O)c3cc4c(cc3C3CC3)C(=O)OC4)CC2)ncc1C#N.Cc1c([C@@H](O)CN2CCN(CC(O)c3ccc4c(c3C3CC3)COC4=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O6.C26H30N4O5/c1-16-18(4-5-19-22(16)14-35-27(19)33)24(31)12-29-8-10-30(11-9-29)13-25(32)21-7-6-20-23(15-36-28(20)34)26(21)17-2-3-17;1-34-25-10-22(28-12-18(25)11-27)24(32)14-30-6-4-29(5-7-30)13-23(31)21-8-17-15-35-26(33)20(17)9-19(21)16-2-3-16/h4-7,17,24-25,31-32H,2-3,8-15H2,1H3;8-10,12,16,23-24,31-32H,2-7,13-15H2,1H3/t24-,25?;/m0./s1
InChIKeyIFEABAFBFDAWLF-PQHVFQCZSA-N
XLogP4.49
TPSA218.69 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.12
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one (CID 158681350) is 6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is COc1cc(C(O)CN2CCN(CC(O)c3cc4c(cc3C3CC3)C(=O)OC4)CC2)ncc1C#N.Cc1c([C@@H](O)CN2CCN(CC(O)c3ccc4c(c3C3CC3)COC4=O)CC2)ccc2c1COC2=O.
What is the InChIKey of 6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is IFEABAFBFDAWLF-PQHVFQCZSA-N. The full InChI is InChI=1S/C28H32N2O6.C26H30N4O5/c1-16-18(4-5-19-22(16)14-35-27(19)33)24(31)12-29-8-10-30(11-9-29)13-25(32)21-7-6-20-23(15-36-28(20)34)26(21)17-2-3-17;1-34-25-10-22(28-12-18(25)11-27)24(32)14-30-6-4-29(5-7-30)13-23(31)21-8-17-15-35-26(33)20(17)9-19(21)16-2-3-16/h4-7,17,24-25,31-32H,2-3,8-15H2,1H3;8-10,12,16,23-24,31-32H,2-7,13-15H2,1H3/t24-,25?;/m0./s1.
What are the key properties of 6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one?
6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 971.12 g/mol, XLogP of 4.49, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(6-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methoxypyridine-3-carbonitrile;5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 158681350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).