3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide

C27H40N2O5 — CID 161118994

IUPAC3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1OC1C(=O)CCCc1ccc(O)cc1)C(=O)CCCN1CCCCC1
InChIInChI=1S/C27H40N2O5/c1-19(2)18-22(23(31)10-7-17-29-15-4-3-5-16-29)28-27(33)26-25(34-26)24(32)9-6-8-20-11-13-21(30)14-12-20/h11-14,19,22,25-26,30H,3-10,15-18H2,1-2H3,(H,28,33)/t22-,25?,26?/m0/s1
InChIKeyVZLFWXRPSVVMAZ-OIEGUCRUSA-N
MW472.63 g/mol
LogP3.42
Rot. Bonds14

About 3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide

3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide (PubChem CID 161118994) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide.

Molecular Properties

Compound Name3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide
PubChem CID161118994
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1OC1C(=O)CCCc1ccc(O)cc1)C(=O)CCCN1CCCCC1
InChIInChI=1S/C27H40N2O5/c1-19(2)18-22(23(31)10-7-17-29-15-4-3-5-16-29)28-27(33)26-25(34-26)24(32)9-6-8-20-11-13-21(30)14-12-20/h11-14,19,22,25-26,30H,3-10,15-18H2,1-2H3,(H,28,33)/t22-,25?,26?/m0/s1
InChIKeyVZLFWXRPSVVMAZ-OIEGUCRUSA-N
XLogP3.42
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide?
The IUPAC name of 3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide (CID 161118994) is 3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide.
What is the SMILES notation for 3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide?
The canonical SMILES for 3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide is CC(C)C[C@H](NC(=O)C1OC1C(=O)CCCc1ccc(O)cc1)C(=O)CCCN1CCCCC1.
What is the InChIKey of 3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide?
The InChIKey is VZLFWXRPSVVMAZ-OIEGUCRUSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-19(2)18-22(23(31)10-7-17-29-15-4-3-5-16-29)28-27(33)26-25(34-26)24(32)9-6-8-20-11-13-21(30)14-12-20/h11-14,19,22,25-26,30H,3-10,15-18H2,1-2H3,(H,28,33)/t22-,25?,26?/m0/s1.
What are the key properties of 3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide?
3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 3.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide is sourced from PubChem (CID 161118994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).