N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide

C22H28N4O3 — CID 110147477

IUPACN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)c2ccnnc2)CC1
InChIInChI=1S/C22H28N4O3/c1-16(27)23-15-22(18-6-4-3-5-7-18)11-8-19(20(28)9-12-22)26(2)21(29)17-10-13-24-25-14-17/h3-7,10,13-14,19-20,28H,8-9,11-12,15H2,1-2H3,(H,23,27)/t19-,20-,22+/m0/s1
InChIKeyRWWMMENNTIYEQZ-JAXLGGSGSA-N
MW396.49 g/mol
LogP1.93
Rot. Bonds5

About N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide

N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide (PubChem CID 110147477) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide
PubChem CID110147477
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)c2ccnnc2)CC1
InChIInChI=1S/C22H28N4O3/c1-16(27)23-15-22(18-6-4-3-5-7-18)11-8-19(20(28)9-12-22)26(2)21(29)17-10-13-24-25-14-17/h3-7,10,13-14,19-20,28H,8-9,11-12,15H2,1-2H3,(H,23,27)/t19-,20-,22+/m0/s1
InChIKeyRWWMMENNTIYEQZ-JAXLGGSGSA-N
XLogP1.93
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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]-N,5-dimethylpyrazine-2-carboxamide
CID 110159946
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-4-ethyl-N-methylthiadiazole-5-carboxamide
CID 110160059
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]-2-(2-methoxyethoxy)-N-methylacetamide
CID 110160120
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
CID 110147429
(3R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 124976484
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide
CID 129455131
(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]-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
N-[[(1R,4S,5S)-4-acetamido-5-hydroxy-1-phenylcycloheptyl]methyl]-6-methylpyridine-3-carboxamide
CID 110160003

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide?
The IUPAC name of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide (CID 110147477) is N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide.
What is the SMILES notation for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide?
The canonical SMILES for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide is CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)c2ccnnc2)CC1.
What is the InChIKey of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide?
The InChIKey is RWWMMENNTIYEQZ-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16(27)23-15-22(18-6-4-3-5-7-18)11-8-19(20(28)9-12-22)26(2)21(29)17-10-13-24-25-14-17/h3-7,10,13-14,19-20,28H,8-9,11-12,15H2,1-2H3,(H,23,27)/t19-,20-,22+/m0/s1.
What are the key properties of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide?
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-N-methylpyridazine-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 1.93, 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-methylpyridazine-4-carboxamide is sourced from PubChem (CID 110147477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).