1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten

C60H75N6O4W3-3 — CID 160955553

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten
SMILESCOC1CCN(CC(=O)c2cc(C)n(-c3cc[c-]cc3)c2C)C1.Cc1cc(C(=O)CN2CCC(C)(C)CC2)c(C)n1-c1cc[c-]cc1.Cc1cc(C(=O)CN2CCCC(C)C2)c(C)n1-c1cc[c-]cc1.[W].[W].[W]
InChIInChI=1S/C21H27N2O.C20H25N2O.C19H23N2O2.3W/c1-16-14-19(17(2)23(16)18-8-6-5-7-9-18)20(24)15-22-12-10-21(3,4)11-13-22;1-15-8-7-11-21(13-15)14-20(23)19-12-16(2)22(17(19)3)18-9-5-4-6-10-18;1-14-11-18(15(2)21(14)16-7-5-4-6-8-16)19(22)13-20-10-9-17(12-20)23-3;;;/h6-9,14H,10-13,15H2,1-4H3;5-6,9-10,12,15H,7-8,11,13-14H2,1-3H3;5-8,11,17H,9-10,12-13H2,1-3H3;;;/q3*-1;;;
InChIKeyVHAFRTZNMCVHJX-UHFFFAOYSA-N
MW1495.82 g/mol
LogP10.80
Rot. Bonds13

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten (PubChem CID 160955553) has the molecular formula C60H75N6O4W3-3 and a molecular weight of 1495.82 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten
PubChem CID160955553
Molecular FormulaC60H75N6O4W3-3
Molecular Weight1495.82 g/mol
Exact Mass1495.44
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten
SMILESCOC1CCN(CC(=O)c2cc(C)n(-c3cc[c-]cc3)c2C)C1.Cc1cc(C(=O)CN2CCC(C)(C)CC2)c(C)n1-c1cc[c-]cc1.Cc1cc(C(=O)CN2CCCC(C)C2)c(C)n1-c1cc[c-]cc1.[W].[W].[W]
InChIInChI=1S/C21H27N2O.C20H25N2O.C19H23N2O2.3W/c1-16-14-19(17(2)23(16)18-8-6-5-7-9-18)20(24)15-22-12-10-21(3,4)11-13-22;1-15-8-7-11-21(13-15)14-20(23)19-12-16(2)22(17(19)3)18-9-5-4-6-10-18;1-14-11-18(15(2)21(14)16-7-5-4-6-8-16)19(22)13-20-10-9-17(12-20)23-3;;;/h6-9,14H,10-13,15H2,1-4H3;5-6,9-10,12,15H,7-8,11,13-14H2,1-3H3;5-8,11,17H,9-10,12-13H2,1-3H3;;;/q3*-1;;;
InChIKeyVHAFRTZNMCVHJX-UHFFFAOYSA-N
XLogP10.80
TPSA84.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001495.82
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten (CID 160955553) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten is COC1CCN(CC(=O)c2cc(C)n(-c3cc[c-]cc3)c2C)C1.Cc1cc(C(=O)CN2CCC(C)(C)CC2)c(C)n1-c1cc[c-]cc1.Cc1cc(C(=O)CN2CCCC(C)C2)c(C)n1-c1cc[c-]cc1.[W].[W].[W].
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten?
The InChIKey is VHAFRTZNMCVHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O.C20H25N2O.C19H23N2O2.3W/c1-16-14-19(17(2)23(16)18-8-6-5-7-9-18)20(24)15-22-12-10-21(3,4)11-13-22;1-15-8-7-11-21(13-15)14-20(23)19-12-16(2)22(17(19)3)18-9-5-4-6-10-18;1-14-11-18(15(2)21(14)16-7-5-4-6-8-16)19(22)13-20-10-9-17(12-20)23-3;;;/h6-9,14H,10-13,15H2,1-4H3;5-6,9-10,12,15H,7-8,11,13-14H2,1-3H3;5-8,11,17H,9-10,12-13H2,1-3H3;;;/q3*-1;;;.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten has a molecular weight of 1495.82 g/mol, XLogP of 10.80, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten is sourced from PubChem (CID 160955553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).