2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

C22H29N3O3 — CID 98614201

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1cc(OC)cc([C@@H](NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c2nccn2C)c1
InChIInChI=1S/C22H29N3O3/c1-25-7-6-23-22(25)21(17-10-18(27-2)13-19(11-17)28-3)24-20(26)12-16-9-14-4-5-15(16)8-14/h6-7,10-11,13-16,21H,4-5,8-9,12H2,1-3H3,(H,24,26)/t14-,15-,16+,21+/m0/s1
InChIKeySVLMAIXRVUDMSM-GXYOHSSGSA-N
MW383.49 g/mol
LogP3.47
Rot. Bonds7

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 98614201) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
PubChem CID98614201
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
SMILESCOc1cc(OC)cc([C@@H](NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c2nccn2C)c1
InChIInChI=1S/C22H29N3O3/c1-25-7-6-23-22(25)21(17-10-18(27-2)13-19(11-17)28-3)24-20(26)12-16-9-14-4-5-15(16)8-14/h6-7,10-11,13-16,21H,4-5,8-9,12H2,1-3H3,(H,24,26)/t14-,15-,16+,21+/m0/s1
InChIKeySVLMAIXRVUDMSM-GXYOHSSGSA-N
XLogP3.47
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide with MolForge

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 42924349
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methylsulfanylacetamide
CID 51273517
N-[4-[[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-4-oxobutyl]adamantane-1-carboxamide
CID 31510549
4-amino-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
CID 120564382
2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 55457678
2-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 18103829
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-naphthalen-1-ylacetamide
CID 55457067
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-fluorophenyl)acetamide
CID 47015011
1-[(3,5-dimethoxyphenyl)methyl]-3-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55910496
tert-butyl N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamate
CID 95318789
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-methylphenoxy)acetamide
CID 51273501
3-(2-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 75897663

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (CID 98614201) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is COc1cc(OC)cc([C@@H](NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c2nccn2C)c1.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
The InChIKey is SVLMAIXRVUDMSM-GXYOHSSGSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-25-7-6-23-22(25)21(17-10-18(27-2)13-19(11-17)28-3)24-20(26)12-16-9-14-4-5-15(16)8-14/h6-7,10-11,13-16,21H,4-5,8-9,12H2,1-3H3,(H,24,26)/t14-,15-,16+,21+/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 383.49 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 98614201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).