(1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C25H31NO4Se — CID 12991813

IUPAC(1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CCCC[Se]c1ccccc1)C1=CC(=O)CC1)OC2=O
InChIInChI=1S/C25H31NO4Se/c1-23(2)24(3)13-14-25(23,30-22(24)29)21(28)26(18-11-12-19(27)17-18)15-7-8-16-31-20-9-5-4-6-10-20/h4-6,9-10,17H,7-8,11-16H2,1-3H3/t24-,25+/m0/s1
InChIKeyIFZVDRJVVLNFLC-LOSJGSFVSA-N
MW488.49 g/mol
LogP3.41
Rot. Bonds8

About (1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 12991813) has the molecular formula C25H31NO4Se and a molecular weight of 488.49 g/mol. Its IUPAC name is (1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID12991813
Molecular FormulaC25H31NO4Se
Molecular Weight488.49 g/mol
Exact Mass489.14
IUPAC Name(1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CCCC[Se]c1ccccc1)C1=CC(=O)CC1)OC2=O
InChIInChI=1S/C25H31NO4Se/c1-23(2)24(3)13-14-25(23,30-22(24)29)21(28)26(18-11-12-19(27)17-18)15-7-8-16-31-20-9-5-4-6-10-20/h4-6,9-10,17H,7-8,11-16H2,1-3H3/t24-,25+/m0/s1
InChIKeyIFZVDRJVVLNFLC-LOSJGSFVSA-N
XLogP3.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

(1S,4R)-N-ethyl-4,7,7-trimethyl-3-oxo-N-phenyl-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 830303
4,7,7-trimethyl-N-[2-[naphthalen-1-yl-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 4861560
(1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 98085922
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
3-(4-phenylselanylbutylamino)cyclopent-2-en-1-one
CID 11185906
N'-benzoyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 2981414
4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2941015
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbothioic S-acid
CID 15913578
(1R,4S)-4,7,7-trimethyl-N,N-bis(2-methylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 829675
(1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2129745

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 12991813) is (1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CCCC[Se]c1ccccc1)C1=CC(=O)CC1)OC2=O.
What is the InChIKey of (1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is IFZVDRJVVLNFLC-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H31NO4Se/c1-23(2)24(3)13-14-25(23,30-22(24)29)21(28)26(18-11-12-19(27)17-18)15-7-8-16-31-20-9-5-4-6-10-20/h4-6,9-10,17H,7-8,11-16H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of (1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 488.49 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4,7,7-trimethyl-3-oxo-N-(3-oxocyclopenten-1-yl)-N-(4-phenylselanylbutyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 12991813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).