N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane

C32H47N3O2 — CID 144821845

IUPACN-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane
SMILESCC.CC.CC.CN(C(=O)c1ccc(CCNCC(O)c2ccccc2)cc1)C1CCc2ncccc21
InChIInChI=1S/C26H29N3O2.3C2H6/c1-29(24-14-13-23-22(24)8-5-16-28-23)26(31)21-11-9-19(10-12-21)15-17-27-18-25(30)20-6-3-2-4-7-20;3*1-2/h2-12,16,24-25,27,30H,13-15,17-18H2,1H3;3*1-2H3
InChIKeyAXWAJWUBWYWHIX-UHFFFAOYSA-N
MW505.75 g/mol
LogP6.79
Rot. Bonds8

About N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane

N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane (PubChem CID 144821845) has the molecular formula C32H47N3O2 and a molecular weight of 505.75 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane
PubChem CID144821845
Molecular FormulaC32H47N3O2
Molecular Weight505.75 g/mol
Exact Mass505.37
IUPAC NameN-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane
SMILESCC.CC.CC.CN(C(=O)c1ccc(CCNCC(O)c2ccccc2)cc1)C1CCc2ncccc21
InChIInChI=1S/C26H29N3O2.3C2H6/c1-29(24-14-13-23-22(24)8-5-16-28-23)26(31)21-11-9-19(10-12-21)15-17-27-18-25(30)20-6-3-2-4-7-20;3*1-2/h2-12,16,24-25,27,30H,13-15,17-18H2,1H3;3*1-2H3
InChIKeyAXWAJWUBWYWHIX-UHFFFAOYSA-N
XLogP6.79
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560791
Hydroxyethylamine-based inhibitor 16a
CID 6539267
Hydroxyethylamine-based inhibitor 16b
CID 6539268
Hydroxyethylamine-based inhibitor 17b
CID 6539273
N-[(1S)-1-benzyl-2-hydroxyethyl]-4-pyridin-4-ylbenzamide
CID 68513305
N-(4-tert-butylphenyl)-4-(3-(hydroxymethyl)pyridin-2-yl)benzamide
CID 44417075
(R)-Phenyl[(2R,5S)-5-(4-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl}benzyl)pyrrolidin-2-yl]methanol
CID 67972431
Hydroxyethylamine-based inhibitor 11d
CID 6539264
(2S)-N-[(2S,3S)-4-{[(1R)-1-carbamoyl-2-phenylethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(pyridin-2-ylformamido)butanamide
CID 6539265
Hydroxylethylamine scaffold 96
CID 6539340
Hydroxylethylamine scaffold 98
CID 6539342
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide
CID 11512281

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane?
The IUPAC name of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane (CID 144821845) is N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane.
What is the SMILES notation for N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane?
The canonical SMILES for N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane is CC.CC.CC.CN(C(=O)c1ccc(CCNCC(O)c2ccccc2)cc1)C1CCc2ncccc21.
What is the InChIKey of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane?
The InChIKey is AXWAJWUBWYWHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2.3C2H6/c1-29(24-14-13-23-22(24)8-5-16-28-23)26(31)21-11-9-19(10-12-21)15-17-27-18-25(30)20-6-3-2-4-7-20;3*1-2/h2-12,16,24-25,27,30H,13-15,17-18H2,1H3;3*1-2H3.
What are the key properties of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane?
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane has a molecular weight of 505.75 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methylbenzamide;ethane is sourced from PubChem (CID 144821845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).