N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

C26H32N4O3 — CID 110147429

IUPACN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCC(=O)NC[C@@]1(c2ccccc2)CC[C@@H](N(C)C(=O)c2cn3cc(C)ccc3n2)[C@@H](O)CC1
InChIInChI=1S/C26H32N4O3/c1-18-9-10-24-28-21(16-30(24)15-18)25(33)29(3)22-11-13-26(14-12-23(22)32,17-27-19(2)31)20-7-5-4-6-8-20/h4-10,15-16,22-23,32H,11-14,17H2,1-3H3,(H,27,31)/t22-,23+,26-/m1/s1
InChIKeyWJBDARZYXSFLSS-MVERNJQCSA-N
MW448.57 g/mol
LogP3.09
Rot. Bonds5

About N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 110147429) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID110147429
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCC(=O)NC[C@@]1(c2ccccc2)CC[C@@H](N(C)C(=O)c2cn3cc(C)ccc3n2)[C@@H](O)CC1
InChIInChI=1S/C26H32N4O3/c1-18-9-10-24-28-21(16-30(24)15-18)25(33)29(3)22-11-13-26(14-12-23(22)32,17-27-19(2)31)20-7-5-4-6-8-20/h4-10,15-16,22-23,32H,11-14,17H2,1-3H3,(H,27,31)/t22-,23+,26-/m1/s1
InChIKeyWJBDARZYXSFLSS-MVERNJQCSA-N
XLogP3.09
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,5-dimethylpyrazine-2-carboxamide
CID 110159946
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-methyl-1H-pyrazole-5-carboxamide
CID 110159962
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]-5-fluoro-2-methoxy-N-methylbenzamide
CID 129455131
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide
CID 110160059
(2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide
CID 124953076
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-2-(2-methoxyethoxy)-N-methylacetamide
CID 110160120
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]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide
CID 129457232
(3R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 124976484
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
CID 110125681

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide (CID 110147429) is N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide is CC(=O)NC[C@@]1(c2ccccc2)CC[C@@H](N(C)C(=O)c2cn3cc(C)ccc3n2)[C@@H](O)CC1.
What is the InChIKey of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is WJBDARZYXSFLSS-MVERNJQCSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-18-9-10-24-28-21(16-30(24)15-18)25(33)29(3)22-11-13-26(14-12-23(22)32,17-27-19(2)31)20-7-5-4-6-8-20/h4-10,15-16,22-23,32H,11-14,17H2,1-3H3,(H,27,31)/t22-,23+,26-/m1/s1.
What are the key properties of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide?
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.09, 5 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]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 110147429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).