(2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one

C20H29NO2 — CID 102120471

IUPAC(2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOC1C=C[C@]2(C)CCC([C@H](C)C(=O)N3CCCC3)=CC2=C1C
InChIInChI=1S/C20H29NO2/c1-14(19(22)21-11-5-6-12-21)16-7-9-20(3)10-8-18(23-4)15(2)17(20)13-16/h8,10,13-14,18H,5-7,9,11-12H2,1-4H3/t14-,18?,20-/m0/s1
InChIKeyFBIJRYNPDANTEU-GUVZCDSQSA-N
MW315.46 g/mol
LogP3.87
Rot. Bonds3

About (2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 102120471) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID102120471
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOC1C=C[C@]2(C)CCC([C@H](C)C(=O)N3CCCC3)=CC2=C1C
InChIInChI=1S/C20H29NO2/c1-14(19(22)21-11-5-6-12-21)16-7-9-20(3)10-8-18(23-4)15(2)17(20)13-16/h8,10,13-14,18H,5-7,9,11-12H2,1-4H3/t14-,18?,20-/m0/s1
InChIKeyFBIJRYNPDANTEU-GUVZCDSQSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.87
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

(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one
CID 10946553
(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one
CID 11822686
8-methoxy-2-methyl-4,5,5a,6,7,11-hexahydro-1H-benzo[i][2]benzazepin-3-one
CID 67940832
2-(4-Methylcyclohex-2-en-1-yl)-1-(5-propan-2-yloxy-2,3,3a,7a-tetrahydroindol-1-yl)ethanone
CID 132197042
N-[2-(7-methoxy-1-methyl-3,4,6,7-tetrahydro-2H-naphthalen-1-yl)ethyl]-N-methylacetamide
CID 163964626
(2S)-2-[(4aS,7S)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 10780773
(2S)-2-[(4aS)-7-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 102120473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 102120471) is (2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one is COC1C=C[C@]2(C)CCC([C@H](C)C(=O)N3CCCC3)=CC2=C1C.
What is the InChIKey of (2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is FBIJRYNPDANTEU-GUVZCDSQSA-N. The full InChI is InChI=1S/C20H29NO2/c1-14(19(22)21-11-5-6-12-21)16-7-9-20(3)10-8-18(23-4)15(2)17(20)13-16/h8,10,13-14,18H,5-7,9,11-12H2,1-4H3/t14-,18?,20-/m0/s1.
What are the key properties of (2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 315.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aS)-7-methoxy-4a,8-dimethyl-4,7-dihydro-3H-naphthalen-2-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 102120471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).