[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone

C18H22N2O2 — CID 154745036

IUPAC[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)c2ccccc12
InChIInChI=1S/C18H22N2O2/c1-12-8-9-15(14-7-5-4-6-13(12)14)18(22)20-10-16(19(2)3)17(21)11-20/h4-9,16-17,21H,10-11H2,1-3H3/t16-,17-/m0/s1
InChIKeyDRFFTQHIDUQARN-IRXDYDNUSA-N
MW298.39 g/mol
LogP1.90
Rot. Bonds2

About [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone

[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone (PubChem CID 154745036) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone
PubChem CID154745036
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)c2ccccc12
InChIInChI=1S/C18H22N2O2/c1-12-8-9-15(14-7-5-4-6-13(12)14)18(22)20-10-16(19(2)3)17(21)11-20/h4-9,16-17,21H,10-11H2,1-3H3/t16-,17-/m0/s1
InChIKeyDRFFTQHIDUQARN-IRXDYDNUSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-quinolin-5-ylmethanone
CID 110107959
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 73440059
(5-chloro-2-methoxyphenyl)-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91783571
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 110107932
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110107956
(2-amino-3-methylphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 81458828
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-fluoro-2-methylphenyl)methanone;formic acid
CID 172911871
1-methyl-4-(3-methylbut-2-en-2-yl)naphthalene
CID 58760824
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82829048
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone
CID 118762918
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110108008

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone?
The IUPAC name of [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone (CID 154745036) is [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone is Cc1ccc(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)c2ccccc12.
What is the InChIKey of [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone?
The InChIKey is DRFFTQHIDUQARN-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-12-8-9-15(14-7-5-4-6-13(12)14)18(22)20-10-16(19(2)3)17(21)11-20/h4-9,16-17,21H,10-11H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone?
[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone has a molecular weight of 298.39 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone is sourced from PubChem (CID 154745036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).