(1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide

C23H29N3O2 — CID 154816979

IUPAC(1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cc(C(C)=O)cn1C
InChIInChI=1S/C23H29N3O2/c1-16(27)18-11-20(25(3)14-18)15-26-19-9-10-21(26)23(13-19,22(28)24-2)12-17-7-5-4-6-8-17/h4-8,11,14,19,21H,9-10,12-13,15H2,1-3H3,(H,24,28)/t19-,21+,23+/m0/s1
InChIKeyQPAZIGJFHDBBAE-XKCSPQBFSA-N
MW379.50 g/mol
LogP2.94
Rot. Bonds6

About (1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 154816979) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID154816979
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cc(C(C)=O)cn1C
InChIInChI=1S/C23H29N3O2/c1-16(27)18-11-20(25(3)14-18)15-26-19-9-10-21(26)23(13-19,22(28)24-2)12-17-7-5-4-6-8-17/h4-8,11,14,19,21H,9-10,12-13,15H2,1-3H3,(H,24,28)/t19-,21+,23+/m0/s1
InChIKeyQPAZIGJFHDBBAE-XKCSPQBFSA-N
XLogP2.94
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid
CID 154820299
ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146045659
ethyl (1R,2R,4S)-2-benzyl-7-[(3-hydroxy-4-methoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146046399
(1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
CID 163334442
[(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone
CID 155909778
1-[1-methyl-5-[[(3R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone
CID 99961813
methyl (1S,2S,5R)-8-benzyl-2-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801145
4-[[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzamide
CID 146045320
N-(8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 59134547
4-[(1S,2S,4R)-2-benzyl-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperazin-2-one
CID 135113169
(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146038858
3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-N-propan-2-ylpropanamide;formic acid
CID 166598794

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 154816979) is (1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is CNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cc(C(C)=O)cn1C.
What is the InChIKey of (1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is QPAZIGJFHDBBAE-XKCSPQBFSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-16(27)18-11-20(25(3)14-18)15-26-19-9-10-21(26)23(13-19,22(28)24-2)12-17-7-5-4-6-8-17/h4-8,11,14,19,21H,9-10,12-13,15H2,1-3H3,(H,24,28)/t19-,21+,23+/m0/s1.
What are the key properties of (1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 154816979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).