ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide

C46H71N5O3 — CID 91051294

IUPACethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide
SMILESCC.CC.CC(=O)N[C@@H]1CCN(C2CCC(c3ccccn3)CC2)C1.CC(=O)Oc1ccc(C)cc1.C[C@@H]1CCN(C2CCC(c3ccccn3)CC2)C1
InChIInChI=1S/C17H25N3O.C16H24N2.C9H10O2.2C2H6/c1-13(21)19-15-9-11-20(12-15)16-7-5-14(6-8-16)17-4-2-3-10-18-17;1-13-9-11-18(12-13)15-7-5-14(6-8-15)16-4-2-3-10-17-16;1-7-3-5-9(6-4-7)11-8(2)10;2*1-2/h2-4,10,14-16H,5-9,11-12H2,1H3,(H,19,21);2-4,10,13-15H,5-9,11-12H2,1H3;3-6H,1-2H3;2*1-2H3/t14?,15-,16?;13-,14?,15?;;;/m11.../s1
InChIKeyNPTVQMUYHLCDAV-RMCKJPNGSA-N
MW742.11 g/mol
LogP9.74
Rot. Bonds6

About ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide

ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide (PubChem CID 91051294) has the molecular formula C46H71N5O3 and a molecular weight of 742.11 g/mol. Its IUPAC name is ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Nameethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide
PubChem CID91051294
Molecular FormulaC46H71N5O3
Molecular Weight742.11 g/mol
Exact Mass741.56
IUPAC Nameethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide
SMILESCC.CC.CC(=O)N[C@@H]1CCN(C2CCC(c3ccccn3)CC2)C1.CC(=O)Oc1ccc(C)cc1.C[C@@H]1CCN(C2CCC(c3ccccn3)CC2)C1
InChIInChI=1S/C17H25N3O.C16H24N2.C9H10O2.2C2H6/c1-13(21)19-15-9-11-20(12-15)16-7-5-14(6-8-16)17-4-2-3-10-18-17;1-13-9-11-18(12-13)15-7-5-14(6-8-15)16-4-2-3-10-17-16;1-7-3-5-9(6-4-7)11-8(2)10;2*1-2/h2-4,10,14-16H,5-9,11-12H2,1H3,(H,19,21);2-4,10,13-15H,5-9,11-12H2,1H3;3-6H,1-2H3;2*1-2H3/t14?,15-,16?;13-,14?,15?;;;/m11.../s1
InChIKeyNPTVQMUYHLCDAV-RMCKJPNGSA-N
XLogP9.74
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.11
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

N-[1-[4-[2-oxo-3-(4-phenoxyphenyl)imidazol-1-yl]cyclohexyl]pyrrolidin-3-yl]acetamide
CID 69150146
2-amino-N-(1-cyclopropylpyrrolidin-3-yl)-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669933
1-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(3-methyl-2-pyridinyl)urea
CID 94199597
2-(4-methylphenoxy)-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]acetamide
CID 108557017
N-[(3R)-1-[1-[3-(3-methylphenyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide
CID 30897505
methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[[1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]carbamoyl]-1,4-dihydropyrimidine-5-carboxylate
CID 59960379
N-[(3R)-1-[4-[3-(4-butoxyphenyl)-2-oxoimidazolidin-1-yl]cyclohexyl]pyrrolidin-3-yl]acetamide
CID 163677047
2-(4-bromophenyl)-N-[(3R)-1-cyclopropylpyrrolidin-3-yl]acetamide
CID 94795684
[4-[(3-acetamido-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl] acetate
CID 76639118
N-(1-cyclopropylpyrrolidin-3-yl)-3-methylbenzamide
CID 47938718
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-2-(2-nitrophenyl)acetamide
CID 94795717
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 94794742

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide (CID 91051294) is ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide is CC.CC.CC(=O)N[C@@H]1CCN(C2CCC(c3ccccn3)CC2)C1.CC(=O)Oc1ccc(C)cc1.C[C@@H]1CCN(C2CCC(c3ccccn3)CC2)C1.
What is the InChIKey of ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide?
The InChIKey is NPTVQMUYHLCDAV-RMCKJPNGSA-N. The full InChI is InChI=1S/C17H25N3O.C16H24N2.C9H10O2.2C2H6/c1-13(21)19-15-9-11-20(12-15)16-7-5-14(6-8-16)17-4-2-3-10-18-17;1-13-9-11-18(12-13)15-7-5-14(6-8-15)16-4-2-3-10-17-16;1-7-3-5-9(6-4-7)11-8(2)10;2*1-2/h2-4,10,14-16H,5-9,11-12H2,1H3,(H,19,21);2-4,10,13-15H,5-9,11-12H2,1H3;3-6H,1-2H3;2*1-2H3/t14?,15-,16?;13-,14?,15?;;;/m11.../s1.
What are the key properties of ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide?
ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide has a molecular weight of 742.11 g/mol, XLogP of 9.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylphenyl) acetate;2-[4-[(3R)-3-methylpyrrolidin-1-yl]cyclohexyl]pyridine;N-[(3R)-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 91051294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).