(3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one

C24H31NO2 — CID 90145972

IUPAC(3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one
SMILESC=C(/C=C\C=C/C)c1ccc(C[C@@H]2C[C@H](C)C(=O)N2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C24H31NO2/c1-7-8-9-10-17(2)20-13-11-19(12-14-20)16-21-15-18(3)22(26)25(21)23(27)24(4,5)6/h7-14,18,21H,2,15-16H2,1,3-6H3/b8-7-,10-9-/t18-,21-/m0/s1
InChIKeyAVPJTZHXLYCBQZ-OQBVEUMKSA-N
MW365.52 g/mol
LogP5.18
Rot. Bonds5

About (3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one

(3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one (PubChem CID 90145972) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one
PubChem CID90145972
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one
SMILESC=C(/C=C\C=C/C)c1ccc(C[C@@H]2C[C@H](C)C(=O)N2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C24H31NO2/c1-7-8-9-10-17(2)20-13-11-19(12-14-20)16-21-15-18(3)22(26)25(21)23(27)24(4,5)6/h7-14,18,21H,2,15-16H2,1,3-6H3/b8-7-,10-9-/t18-,21-/m0/s1
InChIKeyAVPJTZHXLYCBQZ-OQBVEUMKSA-N
XLogP5.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one?
The IUPAC name of (3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one (CID 90145972) is (3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one is C=C(/C=C\C=C/C)c1ccc(C[C@@H]2C[C@H](C)C(=O)N2C(=O)C(C)(C)C)cc1.
What is the InChIKey of (3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one?
The InChIKey is AVPJTZHXLYCBQZ-OQBVEUMKSA-N. The full InChI is InChI=1S/C24H31NO2/c1-7-8-9-10-17(2)20-13-11-19(12-14-20)16-21-15-18(3)22(26)25(21)23(27)24(4,5)6/h7-14,18,21H,2,15-16H2,1,3-6H3/b8-7-,10-9-/t18-,21-/m0/s1.
What are the key properties of (3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one?
(3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one has a molecular weight of 365.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 90145972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).