[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone

C20H27N3O2 — CID 77092444

IUPAC[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(O)(CN(C)C)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-15-12-18(16(2)23(15)17-8-6-5-7-9-17)19(24)22-11-10-20(25,14-22)13-21(3)4/h5-9,12,25H,10-11,13-14H2,1-4H3
InChIKeyLXJOEVPHGIDGDV-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.23
Rot. Bonds4

About [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone

[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone (PubChem CID 77092444) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
PubChem CID77092444
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(O)(CN(C)C)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-15-12-18(16(2)23(15)17-8-6-5-7-9-17)19(24)22-11-10-20(25,14-22)13-21(3)4/h5-9,12,25H,10-11,13-14H2,1-4H3
InChIKeyLXJOEVPHGIDGDV-UHFFFAOYSA-N
XLogP2.23
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251590
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(1,2-dimethylindol-3-yl)methanone
CID 124996348
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
CID 95706997
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 95713243
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99931569
(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 46798353
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 95722292
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(5-hydroxy-1,2-dimethylindol-3-yl)methanone
CID 56900158
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429806
[4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone
CID 135115065
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 120819968

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone (CID 77092444) is [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2CCC(O)(CN(C)C)C2)c(C)n1-c1ccccc1.
What is the InChIKey of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone?
The InChIKey is LXJOEVPHGIDGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-12-18(16(2)23(15)17-8-6-5-7-9-17)19(24)22-11-10-20(25,14-22)13-21(3)4/h5-9,12,25H,10-11,13-14H2,1-4H3.
What are the key properties of [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone?
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone has a molecular weight of 341.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone is sourced from PubChem (CID 77092444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).