N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide

C22H34N2O5 — CID 110160120

IUPACN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide
SMILESCOCCOCC(=O)N(C)[C@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C22H34N2O5/c1-17(25)23-16-22(18-7-5-4-6-8-18)11-9-19(20(26)10-12-22)24(2)21(27)15-29-14-13-28-3/h4-8,19-20,26H,9-16H2,1-3H3,(H,23,25)/t19-,20-,22+/m0/s1
InChIKeyZTHWAXLPDOPODR-JAXLGGSGSA-N
MW406.52 g/mol
LogP1.49
Rot. Bonds9

About N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide

N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide (PubChem CID 110160120) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide
PubChem CID110160120
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC NameN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide
SMILESCOCCOCC(=O)N(C)[C@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C22H34N2O5/c1-17(25)23-16-22(18-7-5-4-6-8-18)11-9-19(20(26)10-12-22)24(2)21(27)15-29-14-13-28-3/h4-8,19-20,26H,9-16H2,1-3H3,(H,23,25)/t19-,20-,22+/m0/s1
InChIKeyZTHWAXLPDOPODR-JAXLGGSGSA-N
XLogP1.49
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(4-fluoro-2-methylphenyl)-N-methylacetamide
CID 110160125
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 110159962
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide
CID 129455131
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide
CID 110147477
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,1-dimethylpiperidine-4-carboxamide
CID 110160124
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide
CID 110159946
(3R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 124976484
(2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide
CID 124953076
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide
CID 129457232
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide
CID 110160059
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
CID 110147429
3-methoxy-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 110480493

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide?
The IUPAC name of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide (CID 110160120) is N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide.
What is the SMILES notation for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide?
The canonical SMILES for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide is COCCOCC(=O)N(C)[C@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@@H]1O.
What is the InChIKey of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide?
The InChIKey is ZTHWAXLPDOPODR-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-17(25)23-16-22(18-7-5-4-6-8-18)11-9-19(20(26)10-12-22)24(2)21(27)15-29-14-13-28-3/h4-8,19-20,26H,9-16H2,1-3H3,(H,23,25)/t19-,20-,22+/m0/s1.
What are the key properties of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide?
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide has a molecular weight of 406.52 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide is sourced from PubChem (CID 110160120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).