1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one

C28H30N4O3 — CID 140936579

IUPAC1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one
SMILESCc1ccc(CN2CCC(N3CCN(c4ccc(OCc5ccccc5)cn4)CC3=O)C2=O)cc1
InChIInChI=1S/C28H30N4O3/c1-21-7-9-22(10-8-21)18-31-14-13-25(28(31)34)32-16-15-30(19-27(32)33)26-12-11-24(17-29-26)35-20-23-5-3-2-4-6-23/h2-12,17,25H,13-16,18-20H2,1H3
InChIKeyMIIVUELAZKGVDK-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.42
Rot. Bonds7

About 1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one

1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one (PubChem CID 140936579) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one.

Molecular Properties

Compound Name1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one
PubChem CID140936579
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one
SMILESCc1ccc(CN2CCC(N3CCN(c4ccc(OCc5ccccc5)cn4)CC3=O)C2=O)cc1
InChIInChI=1S/C28H30N4O3/c1-21-7-9-22(10-8-21)18-31-14-13-25(28(31)34)32-16-15-30(19-27(32)33)26-12-11-24(17-29-26)35-20-23-5-3-2-4-6-23/h2-12,17,25H,13-16,18-20H2,1H3
InChIKeyMIIVUELAZKGVDK-UHFFFAOYSA-N
XLogP3.42
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one?
The IUPAC name of 1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one (CID 140936579) is 1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one.
What is the SMILES notation for 1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one?
The canonical SMILES for 1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one is Cc1ccc(CN2CCC(N3CCN(c4ccc(OCc5ccccc5)cn4)CC3=O)C2=O)cc1.
What is the InChIKey of 1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one?
The InChIKey is MIIVUELAZKGVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-21-7-9-22(10-8-21)18-31-14-13-25(28(31)34)32-16-15-30(19-27(32)33)26-12-11-24(17-29-26)35-20-23-5-3-2-4-6-23/h2-12,17,25H,13-16,18-20H2,1H3.
What are the key properties of 1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one?
1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one has a molecular weight of 470.57 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one is sourced from PubChem (CID 140936579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).