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

C26H29N3O2 — CID 139419369

IUPACN-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(CCNC[C@H](O)c2ccccc2)cc1)C1CCc2ncccc21
InChIInChI=1S/C26H29N3O2/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/h2-12,16,24-25,27,30H,13-15,17-18H2,1H3/t24?,25-/m0/s1
InChIKeyJPIFROMUAYJUOA-BBMPLOMVSA-N
MW415.54 g/mol
LogP3.71
Rot. Bonds8

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

N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide (PubChem CID 139419369) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide
PubChem CID139419369
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(CCNC[C@H](O)c2ccccc2)cc1)C1CCc2ncccc21
InChIInChI=1S/C26H29N3O2/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/h2-12,16,24-25,27,30H,13-15,17-18H2,1H3/t24?,25-/m0/s1
InChIKeyJPIFROMUAYJUOA-BBMPLOMVSA-N
XLogP3.71
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide (CID 139419369) is N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide is CN(C(=O)c1ccc(CCNC[C@H](O)c2ccccc2)cc1)C1CCc2ncccc21.
What is the InChIKey of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is JPIFROMUAYJUOA-BBMPLOMVSA-N. The full InChI is InChI=1S/C26H29N3O2/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/h2-12,16,24-25,27,30H,13-15,17-18H2,1H3/t24?,25-/m0/s1.
What are the key properties of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide?
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)-4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 415.54 g/mol, XLogP of 3.71, 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-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 139419369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).