(2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one

C19H25NO — CID 82017418

IUPAC(2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one
SMILESC=CCN1[C@H]2CCCCC(=O)[C@@]2(C)C[C@H]1c1ccccc1
InChIInChI=1S/C19H25NO/c1-3-13-20-16(15-9-5-4-6-10-15)14-19(2)17(20)11-7-8-12-18(19)21/h3-6,9-10,16-17H,1,7-8,11-14H2,2H3/t16-,17-,19-/m0/s1
InChIKeyHQLPLGDXGVQSPT-LNLFQRSKSA-N
MW283.42 g/mol
LogP4.14
Rot. Bonds3

About (2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one

(2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one (PubChem CID 82017418) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is (2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one.

Molecular Properties

Compound Name(2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one
PubChem CID82017418
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name(2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one
SMILESC=CCN1[C@H]2CCCCC(=O)[C@@]2(C)C[C@H]1c1ccccc1
InChIInChI=1S/C19H25NO/c1-3-13-20-16(15-9-5-4-6-10-15)14-19(2)17(20)11-7-8-12-18(19)21/h3-6,9-10,16-17H,1,7-8,11-14H2,2H3/t16-,17-,19-/m0/s1
InChIKeyHQLPLGDXGVQSPT-LNLFQRSKSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 155984801
(2S,3R,6S)-2-ethenyl-3-methyl-6-phenyl-1-prop-2-enylpiperidin-4-one
CID 101181670
5,5-diethyl-2-phenyl-1-prop-2-enylpiperazine
CID 64859679
(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one
CID 11889561
(6S,11S)-11-phenylspiro[5.5]undecan-5-one
CID 102210888
1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone
CID 110137313
4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 110148583
(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131708
(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131709
1,2,2-trimethyl-5-phenylpyrrolidin-3-one
CID 6420665
3-phenyl-2-prop-2-enyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939604
4a-hydroxy-1-methyl-2-phenyl-2,3,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4-one
CID 23935811

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one?
The IUPAC name of (2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one (CID 82017418) is (2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one.
What is the SMILES notation for (2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one?
The canonical SMILES for (2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one is C=CCN1[C@H]2CCCCC(=O)[C@@]2(C)C[C@H]1c1ccccc1.
What is the InChIKey of (2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one?
The InChIKey is HQLPLGDXGVQSPT-LNLFQRSKSA-N. The full InChI is InChI=1S/C19H25NO/c1-3-13-20-16(15-9-5-4-6-10-15)14-19(2)17(20)11-7-8-12-18(19)21/h3-6,9-10,16-17H,1,7-8,11-14H2,2H3/t16-,17-,19-/m0/s1.
What are the key properties of (2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one?
(2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one has a molecular weight of 283.42 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8aS)-3a-methyl-2-phenyl-1-prop-2-enyl-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrol-4-one is sourced from PubChem (CID 82017418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).