3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide

C22H29N5O — CID 131936378

IUPAC3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
SMILESCc1nccn1CCC(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C22H29N5O/c1-17-23-8-10-27(17)9-7-20(28)24-21-18-13-25-11-12-26(14-18)16-22(21,15-25)19-5-3-2-4-6-19/h2-6,8,10,18,21H,7,9,11-16H2,1H3,(H,24,28)
InChIKeyKIAVFYLHOXXBOZ-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.27
Rot. Bonds5

About 3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide

3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide (PubChem CID 131936378) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide.

Molecular Properties

Compound Name3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
PubChem CID131936378
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
SMILESCc1nccn1CCC(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C22H29N5O/c1-17-23-8-10-27(17)9-7-20(28)24-21-18-13-25-11-12-26(14-18)16-22(21,15-25)19-5-3-2-4-6-19/h2-6,8,10,18,21H,7,9,11-16H2,1H3,(H,24,28)
InChIKeyKIAVFYLHOXXBOZ-UHFFFAOYSA-N
XLogP1.27
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 118792092
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-3-ylacetamide
CID 131895417
4-chloro-1,3-dimethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-5-carboxamide
CID 131940808
3-(2-methylimidazol-1-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 45225213
1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea
CID 97434335
1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide
CID 131951396
N-benzyl-2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
CID 90533919
4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid
CID 98842200
3-(2-methylimidazol-1-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 86284577
2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid
CID 131907966
N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-(2-methylimidazol-1-yl)propanamide
CID 91782036

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide?
The IUPAC name of 3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide (CID 131936378) is 3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide.
What is the SMILES notation for 3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide?
The canonical SMILES for 3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide is Cc1nccn1CCC(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3.
What is the InChIKey of 3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide?
The InChIKey is KIAVFYLHOXXBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-17-23-8-10-27(17)9-7-20(28)24-21-18-13-25-11-12-26(14-18)16-22(21,15-25)19-5-3-2-4-6-19/h2-6,8,10,18,21H,7,9,11-16H2,1H3,(H,24,28).
What are the key properties of 3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide?
3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide has a molecular weight of 379.51 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide is sourced from PubChem (CID 131936378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).