4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one

C23H30N2O3 — CID 170508486

IUPAC4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1C[C@H](C)N(C)[C@@H](C)C1
InChIInChI=1S/C23H30N2O3/c1-16-13-20(12-8-11-19-9-6-5-7-10-19)28-23(27)21(16)22(26)25-14-17(2)24(4)18(3)15-25/h5-7,9-10,13,17-18H,8,11-12,14-15H2,1-4H3/t17-,18-/m0/s1
InChIKeyNRCCFMNYFNZPNN-ROUUACIJSA-N
MW382.50 g/mol
LogP3.29
Rot. Bonds5

About 4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one

4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one (PubChem CID 170508486) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one.

Molecular Properties

Compound Name4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
PubChem CID170508486
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1C[C@H](C)N(C)[C@@H](C)C1
InChIInChI=1S/C23H30N2O3/c1-16-13-20(12-8-11-19-9-6-5-7-10-19)28-23(27)21(16)22(26)25-14-17(2)24(4)18(3)15-25/h5-7,9-10,13,17-18H,8,11-12,14-15H2,1-4H3/t17-,18-/m0/s1
InChIKeyNRCCFMNYFNZPNN-ROUUACIJSA-N
XLogP3.29
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
4-methyl-3-(3-morpholin-4-ylazetidine-1-carbonyl)-6-(3-phenylpropyl)pyran-2-one
CID 170502457
3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170502679
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802
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]azepane-3-carboxamide
CID 171387882
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170507731
5-methyl-2-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 170512549
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
4-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-(3-phenylpropyl)pyran-2-one
CID 170507265
3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170513030
N-cyclopropyl-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 169412250

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one?
The IUPAC name of 4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one (CID 170508486) is 4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one.
What is the SMILES notation for 4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one?
The canonical SMILES for 4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one is Cc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1C[C@H](C)N(C)[C@@H](C)C1.
What is the InChIKey of 4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one?
The InChIKey is NRCCFMNYFNZPNN-ROUUACIJSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16-13-20(12-8-11-19-9-6-5-7-10-19)28-23(27)21(16)22(26)25-14-17(2)24(4)18(3)15-25/h5-7,9-10,13,17-18H,8,11-12,14-15H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of 4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one?
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one has a molecular weight of 382.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one is sourced from PubChem (CID 170508486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).