[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

C19H25N3O2 — CID 87053340

IUPAC[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)[C@@H]1CN(C(=O)c2cccn2C)CC[C@]1(O)c1ccccc1
InChIInChI=1S/C19H25N3O2/c1-20(2)17-14-22(18(23)16-10-7-12-21(16)3)13-11-19(17,24)15-8-5-4-6-9-15/h4-10,12,17,24H,11,13-14H2,1-3H3/t17-,19+/m1/s1
InChIKeyXDDFXDCFSOBJRN-MJGOQNOKSA-N
MW327.43 g/mol
LogP1.69
Rot. Bonds3

About [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 87053340) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID87053340
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)[C@@H]1CN(C(=O)c2cccn2C)CC[C@]1(O)c1ccccc1
InChIInChI=1S/C19H25N3O2/c1-20(2)17-14-22(18(23)16-10-7-12-21(16)3)13-11-19(17,24)15-8-5-4-6-9-15/h4-10,12,17,24H,11,13-14H2,1-3H3/t17-,19+/m1/s1
InChIKeyXDDFXDCFSOBJRN-MJGOQNOKSA-N
XLogP1.69
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 71765184
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CID 20889313
3-Hydroxy-1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 2929993
3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-[(E)-3-phenylprop-2-enyl]indol-2-one
CID 5293403
1-Butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 2944160
N-[2-[(3S)-3-[[4-hydroxy-4-(4-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11214277
N-(2-{(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl}-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 11409228
N-[2-[(3S)-3-[[4-hydroxy-4-(5-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11752457
N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57395217
5-[(2S,3R)-1-(4-cyano-3-fluorophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
CID 70960760
5-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
CID 71508255
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 87053340) is [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is CN(C)[C@@H]1CN(C(=O)c2cccn2C)CC[C@]1(O)c1ccccc1.
What is the InChIKey of [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is XDDFXDCFSOBJRN-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-20(2)17-14-22(18(23)16-10-7-12-21(16)3)13-11-19(17,24)15-8-5-4-6-9-15/h4-10,12,17,24H,11,13-14H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 327.43 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 87053340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).