4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

C23H33N3O3 — CID 146038918

IUPAC4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)CC1
InChIInChI=1S/C23H33N3O3/c1-24(2)22(29)25-12-10-18(11-13-25)21(28)26-19-8-9-20(26)23(15-19,16-27)14-17-6-4-3-5-7-17/h3-7,18-20,27H,8-16H2,1-2H3/t19-,20+,23-/m0/s1
InChIKeyCNZXHWKHPFIHRO-MZKRTTBSSA-N
MW399.54 g/mol
LogP2.36
Rot. Bonds4

About 4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 146038918) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID146038918
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)CC1
InChIInChI=1S/C23H33N3O3/c1-24(2)22(29)25-12-10-18(11-13-25)21(28)26-19-8-9-20(26)23(15-19,16-27)14-17-6-4-3-5-7-17/h3-7,18-20,27H,8-16H2,1-2H3/t19-,20+,23-/m0/s1
InChIKeyCNZXHWKHPFIHRO-MZKRTTBSSA-N
XLogP2.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
CID 146038833
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 146043529
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-propoxyethanone
CID 146046155
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 146039401
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone
CID 146043439
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
CID 154567499
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-3-pyridinyl)methanone
CID 146040887
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 146044698
3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one
CID 165419649
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-(2-methoxyphenoxy)ethanone
CID 146044224
1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-4-phenoxybutan-1-one
CID 164694763
3-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1,6-dimethylpyridin-2-one
CID 146041650

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide (CID 146038918) is 4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(C(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)CC1.
What is the InChIKey of 4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is CNZXHWKHPFIHRO-MZKRTTBSSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-24(2)22(29)25-12-10-18(11-13-25)21(28)26-19-8-9-20(26)23(15-19,16-27)14-17-6-4-3-5-7-17/h3-7,18-20,27H,8-16H2,1-2H3/t19-,20+,23-/m0/s1.
What are the key properties of 4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 146038918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).