4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

C28H35N5O3 — CID 155912621

IUPAC4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCOc1ccc(-n2ccnc2CN2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cc1
InChIInChI=1S/C28H35N5O3/c1-36-25-11-9-24(10-12-25)33-19-17-29-26(33)20-32-18-5-15-30-27(34)13-8-23(14-16-31-28(35)21-32)22-6-3-2-4-7-22/h2-4,6-7,9-12,17,19,23H,5,8,13-16,18,20-21H2,1H3,(H,30,34)(H,31,35)
InChIKeyMIWUWMXOJARQIN-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.27
Rot. Bonds5

About 4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 155912621) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
PubChem CID155912621
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCOc1ccc(-n2ccnc2CN2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cc1
InChIInChI=1S/C28H35N5O3/c1-36-25-11-9-24(10-12-25)33-19-17-29-26(33)20-32-18-5-15-30-27(34)13-8-23(14-16-31-28(35)21-32)22-6-3-2-4-7-22/h2-4,6-7,9-12,17,19,23H,5,8,13-16,18,20-21H2,1H3,(H,30,34)(H,31,35)
InChIKeyMIWUWMXOJARQIN-UHFFFAOYSA-N
XLogP3.27
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 157013501
formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate
CID 163341861
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155918958
4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155915799
4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916989
12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916761
3-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)-N,N-dimethylpropane-1-sulfonamide
CID 155919793
1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 77088238
(3R,4R)-4-fluoro-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-3-ol
CID 131948750
(6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one
CID 155915223
2-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-2,8-diazaspiro[4.5]decane;dihydrochloride
CID 154892118
4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914118

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The IUPAC name of 4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (CID 155912621) is 4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.
What is the SMILES notation for 4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The canonical SMILES for 4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is COc1ccc(-n2ccnc2CN2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)cc1.
What is the InChIKey of 4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The InChIKey is MIWUWMXOJARQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-36-25-11-9-24(10-12-25)33-19-17-29-26(33)20-32-18-5-15-30-27(34)13-8-23(14-16-31-28(35)21-32)22-6-3-2-4-7-22/h2-4,6-7,9-12,17,19,23H,5,8,13-16,18,20-21H2,1H3,(H,30,34)(H,31,35).
What are the key properties of 4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 489.62 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 155912621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).