2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile

C27H30N4O2 — CID 71118558

IUPAC2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile
SMILESCc1cccc(-c2cc(C#N)c(N3CCN(C(=O)c4ccoc4C)C(C)C3)nc2C(C)C)c1
InChIInChI=1S/C27H30N4O2/c1-17(2)25-24(21-8-6-7-18(3)13-21)14-22(15-28)26(29-25)30-10-11-31(19(4)16-30)27(32)23-9-12-33-20(23)5/h6-9,12-14,17,19H,10-11,16H2,1-5H3
InChIKeyMGWUQPRACRNSFZ-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.30
Rot. Bonds4

About 2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile

2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile (PubChem CID 71118558) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile
PubChem CID71118558
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile
SMILESCc1cccc(-c2cc(C#N)c(N3CCN(C(=O)c4ccoc4C)C(C)C3)nc2C(C)C)c1
InChIInChI=1S/C27H30N4O2/c1-17(2)25-24(21-8-6-7-18(3)13-21)14-22(15-28)26(29-25)30-10-11-31(19(4)16-30)27(32)23-9-12-33-20(23)5/h6-9,12-14,17,19H,10-11,16H2,1-5H3
InChIKeyMGWUQPRACRNSFZ-UHFFFAOYSA-N
XLogP5.30
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile (CID 71118558) is 2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile is Cc1cccc(-c2cc(C#N)c(N3CCN(C(=O)c4ccoc4C)C(C)C3)nc2C(C)C)c1.
What is the InChIKey of 2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is MGWUQPRACRNSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-17(2)25-24(21-8-6-7-18(3)13-21)14-22(15-28)26(29-25)30-10-11-31(19(4)16-30)27(32)23-9-12-33-20(23)5/h6-9,12-14,17,19H,10-11,16H2,1-5H3.
What are the key properties of 2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile?
2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 442.56 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 71118558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).