3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one

C24H32N2O4 — CID 170502679

IUPAC3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCN(CCCCO)CC1
InChIInChI=1S/C24H32N2O4/c1-19-18-21(11-7-10-20-8-3-2-4-9-20)30-24(29)22(19)23(28)26-15-13-25(14-16-26)12-5-6-17-27/h2-4,8-9,18,27H,5-7,10-17H2,1H3
InChIKeyQVDFSKDILTZZSK-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.65
Rot. Bonds9

About 3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one

3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one (PubChem CID 170502679) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one.

Molecular Properties

Compound Name3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
PubChem CID170502679
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCN(CCCCO)CC1
InChIInChI=1S/C24H32N2O4/c1-19-18-21(11-7-10-20-8-3-2-4-9-20)30-24(29)22(19)23(28)26-15-13-25(14-16-26)12-5-6-17-27/h2-4,8-9,18,27H,5-7,10-17H2,1H3
InChIKeyQVDFSKDILTZZSK-UHFFFAOYSA-N
XLogP2.65
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
CID 170511945
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486
4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
CID 170507907
4-methyl-3-(3-morpholin-4-ylazetidine-1-carbonyl)-6-(3-phenylpropyl)pyran-2-one
CID 170502457
4-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-(3-phenylpropyl)pyran-2-one
CID 170507265
5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 170512549
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide
CID 171387882
3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170503144
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170507731
3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170513030

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The IUPAC name of 3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one (CID 170502679) is 3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one.
What is the SMILES notation for 3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The canonical SMILES for 3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one is Cc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCN(CCCCO)CC1.
What is the InChIKey of 3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The InChIKey is QVDFSKDILTZZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-19-18-21(11-7-10-20-8-3-2-4-9-20)30-24(29)22(19)23(28)26-15-13-25(14-16-26)12-5-6-17-27/h2-4,8-9,18,27H,5-7,10-17H2,1H3.
What are the key properties of 3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one?
3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one has a molecular weight of 412.53 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one is sourced from PubChem (CID 170502679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).