N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide

C22H29N3O3 — CID 170505989

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)NCC1CN(C)CCN1C
InChIInChI=1S/C22H29N3O3/c1-16-13-19(10-9-17-7-5-4-6-8-17)28-22(27)20(16)21(26)23-14-18-15-24(2)11-12-25(18)3/h4-8,13,18H,9-12,14-15H2,1-3H3,(H,23,26)
InChIKeyABWSVPBPQQMENG-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.71
Rot. Bonds6

About N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide

N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide (PubChem CID 170505989) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
PubChem CID170505989
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)NCC1CN(C)CCN1C
InChIInChI=1S/C22H29N3O3/c1-16-13-19(10-9-17-7-5-4-6-8-17)28-22(27)20(16)21(26)23-14-18-15-24(2)11-12-25(18)3/h4-8,13,18H,9-12,14-15H2,1-3H3,(H,23,26)
InChIKeyABWSVPBPQQMENG-UHFFFAOYSA-N
XLogP1.71
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-oxo-N-(oxolan-2-ylmethyl)-6-(2-phenylethyl)pyran-3-carboxamide
CID 169412806
4-methyl-2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-6-(2-phenylethyl)pyran-3-carboxamide
CID 170505466
4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
CID 170507907
N-[(2R)-2-(dimethylamino)propyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170509345
3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170513030
4-methyl-N-(2-morpholin-2-ylethyl)-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170511858
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170512129
N-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-6-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170508061
N-(6-hydroxy-6-methylheptan-2-yl)-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 169414908
methyl 4-[[4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 170504233
N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 170510853
N-cyclopropyl-4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carboxamide
CID 169412250

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide (CID 170505989) is N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide is Cc1cc(CCc2ccccc2)oc(=O)c1C(=O)NCC1CN(C)CCN1C.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
The InChIKey is ABWSVPBPQQMENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16-13-19(10-9-17-7-5-4-6-8-17)28-22(27)20(16)21(26)23-14-18-15-24(2)11-12-25(18)3/h4-8,13,18H,9-12,14-15H2,1-3H3,(H,23,26).
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide?
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide is sourced from PubChem (CID 170505989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).