4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

C26H31N5O4 — CID 155914946

IUPAC4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESO=C1CCC(c2ccccc2)CCNC(=O)CN(C(=O)c2ccc(Cn3ccnc3)o2)CCCN1
InChIInChI=1S/C26H31N5O4/c32-24-10-7-21(20-5-2-1-3-6-20)11-13-29-25(33)18-31(15-4-12-28-24)26(34)23-9-8-22(35-23)17-30-16-14-27-19-30/h1-3,5-6,8-9,14,16,19,21H,4,7,10-13,15,17-18H2,(H,28,32)(H,29,33)
InChIKeyZUEPFROCJKKFDY-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.56
Rot. Bonds4

About 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 155914946) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
PubChem CID155914946
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESO=C1CCC(c2ccccc2)CCNC(=O)CN(C(=O)c2ccc(Cn3ccnc3)o2)CCCN1
InChIInChI=1S/C26H31N5O4/c32-24-10-7-21(20-5-2-1-3-6-20)11-13-29-25(33)18-31(15-4-12-28-24)26(34)23-9-8-22(35-23)17-30-16-14-27-19-30/h1-3,5-6,8-9,14,16,19,21H,4,7,10-13,15,17-18H2,(H,28,32)(H,29,33)
InChIKeyZUEPFROCJKKFDY-UHFFFAOYSA-N
XLogP2.56
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione with MolForge

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Related Compounds

3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid
CID 97207996
12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione
CID 155918585
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155910756
4-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155917802
(15S)-8-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-15-(1H-indol-3-ylmethyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 154822254
5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile
CID 155917137
1-[10-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 133068622
[5-(imidazol-1-ylmethyl)furan-2-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 56879395
4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155917806
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]morpholine-2-carboxylic acid
CID 56894255
[5-(imidazol-1-ylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70746608

Frequently Asked Questions

What is the IUPAC name of 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The IUPAC name of 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (CID 155914946) is 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.
What is the SMILES notation for 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The canonical SMILES for 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is O=C1CCC(c2ccccc2)CCNC(=O)CN(C(=O)c2ccc(Cn3ccnc3)o2)CCCN1.
What is the InChIKey of 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The InChIKey is ZUEPFROCJKKFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c32-24-10-7-21(20-5-2-1-3-6-20)11-13-29-25(33)18-31(15-4-12-28-24)26(34)23-9-8-22(35-23)17-30-16-14-27-19-30/h1-3,5-6,8-9,14,16,19,21H,4,7,10-13,15,17-18H2,(H,28,32)(H,29,33).
What are the key properties of 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 477.57 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 155914946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).