1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide

C23H28N2O4 — CID 171387882

IUPAC1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCCCC(C(N)=O)C1
InChIInChI=1S/C23H28N2O4/c1-16-14-19(12-7-10-17-8-3-2-4-9-17)29-23(28)20(16)22(27)25-13-6-5-11-18(15-25)21(24)26/h2-4,8-9,14,18H,5-7,10-13,15H2,1H3,(H2,24,26)
InChIKeyCTMFAOWFWKSYOD-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.85
Rot. Bonds6

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

1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide (PubChem CID 171387882) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide.

Molecular Properties

Compound Name1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide
PubChem CID171387882
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCCCC(C(N)=O)C1
InChIInChI=1S/C23H28N2O4/c1-16-14-19(12-7-10-17-8-3-2-4-9-17)29-23(28)20(16)22(27)25-13-6-5-11-18(15-25)21(24)26/h2-4,8-9,14,18H,5-7,10-13,15H2,1H3,(H2,24,26)
InChIKeyCTMFAOWFWKSYOD-UHFFFAOYSA-N
XLogP2.85
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802
4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170513030
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
methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
CID 170511945
3-[4-(4-hydroxybutyl)piperazine-1-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one
CID 170502679
4-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-(3-phenylpropyl)pyran-2-one
CID 170507265
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
3-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-4-methyl-6-(3-phenylpropyl)pyran-2-one;hydrochloride
CID 171713056
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170507731

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide?
The IUPAC name of 1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide (CID 171387882) is 1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide.
What is the SMILES notation for 1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide?
The canonical SMILES for 1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide is Cc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCCCC(C(N)=O)C1.
What is the InChIKey of 1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide?
The InChIKey is CTMFAOWFWKSYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-14-19(12-7-10-17-8-3-2-4-9-17)29-23(28)20(16)22(27)25-13-6-5-11-18(15-25)21(24)26/h2-4,8-9,14,18H,5-7,10-13,15H2,1H3,(H2,24,26).
What are the key properties of 1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide?
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide is sourced from PubChem (CID 171387882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).