methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate

C22H26N2O5 — CID 170511945

IUPACmethyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2c(C)cc(CCCc3ccccc3)oc2=O)CC1
InChIInChI=1S/C22H26N2O5/c1-16-15-18(10-6-9-17-7-4-3-5-8-17)29-21(26)19(16)20(25)23-11-13-24(14-12-23)22(27)28-2/h3-5,7-8,15H,6,9-14H2,1-2H3
InChIKeyBCXMIMWUFGVLJF-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.65
Rot. Bonds5

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

methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate (PubChem CID 170511945) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
PubChem CID170511945
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2c(C)cc(CCCc3ccccc3)oc2=O)CC1
InChIInChI=1S/C22H26N2O5/c1-16-15-18(10-6-9-17-7-4-3-5-8-17)29-21(26)19(16)20(25)23-11-13-24(14-12-23)22(27)28-2/h3-5,7-8,15H,6,9-14H2,1-2H3
InChIKeyBCXMIMWUFGVLJF-UHFFFAOYSA-N
XLogP2.65
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
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
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486
4-methyl-3-(3-morpholin-4-ylazetidine-1-carbonyl)-6-(3-phenylpropyl)pyran-2-one
CID 170502457
4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
CID 170507907
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
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide
CID 171387882
4-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-(3-phenylpropyl)pyran-2-one
CID 170507265
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
N-cyclopropyl-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 169412250

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate (CID 170511945) is methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2c(C)cc(CCCc3ccccc3)oc2=O)CC1.
What is the InChIKey of methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is BCXMIMWUFGVLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-16-15-18(10-6-9-17-7-4-3-5-8-17)29-21(26)19(16)20(25)23-11-13-24(14-12-23)22(27)28-2/h3-5,7-8,15H,6,9-14H2,1-2H3.
What are the key properties of methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate?
methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 170511945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).