4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile

C27H27N5O4 — CID 137350517

IUPAC4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile
SMILESCOc1cc(-c2ccc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)c(OC)n2)ncc1C#N
InChIInChI=1S/C27H27N5O4/c1-16-19(5-6-20-21(16)15-36-27(20)33)24-14-32(9-8-29-24)13-17-4-7-22(31-26(17)35-3)23-10-25(34-2)18(11-28)12-30-23/h4-7,10,12,24,29H,8-9,13-15H2,1-3H3/t24-/m0/s1
InChIKeyFMOIJQFQXOGUAT-DEOSSOPVSA-N
MW485.54 g/mol
LogP3.16
Rot. Bonds6

About 4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile

4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 137350517) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile
PubChem CID137350517
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile
SMILESCOc1cc(-c2ccc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)c(OC)n2)ncc1C#N
InChIInChI=1S/C27H27N5O4/c1-16-19(5-6-20-21(16)15-36-27(20)33)24-14-32(9-8-29-24)13-17-4-7-22(31-26(17)35-3)23-10-25(34-2)18(11-28)12-30-23/h4-7,10,12,24,29H,8-9,13-15H2,1-3H3/t24-/m0/s1
InChIKeyFMOIJQFQXOGUAT-DEOSSOPVSA-N
XLogP3.16
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile?
The IUPAC name of 4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile (CID 137350517) is 4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile is COc1cc(-c2ccc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)c(OC)n2)ncc1C#N.
What is the InChIKey of 4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile?
The InChIKey is FMOIJQFQXOGUAT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-16-19(5-6-20-21(16)15-36-27(20)33)24-14-32(9-8-29-24)13-17-4-7-22(31-26(17)35-3)23-10-25(34-2)18(11-28)12-30-23/h4-7,10,12,24,29H,8-9,13-15H2,1-3H3/t24-/m0/s1.
What are the key properties of 4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile?
4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 485.54 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 137350517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).