cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate

C18H23N3O4 — CID 97053856

IUPACcis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1ccc(Cn2ccnc2)o1
InChIInChI=1S/C18H23N3O4/c1-24-18(23)14-5-3-2-4-6-15(14)20-17(22)16-8-7-13(25-16)11-21-10-9-19-12-21/h7-10,12,14-15H,2-6,11H2,1H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyRSRMAVZOAROIEE-CABCVRRESA-N
MW345.40 g/mol
LogP2.38
Rot. Bonds5

About cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate

cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate (PubChem CID 97053856) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate
PubChem CID97053856
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namecis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1ccc(Cn2ccnc2)o1
InChIInChI=1S/C18H23N3O4/c1-24-18(23)14-5-3-2-4-6-15(14)20-17(22)16-8-7-13(25-16)11-21-10-9-19-12-21/h7-10,12,14-15H,2-6,11H2,1H3,(H,20,22)/t14-,15+/m1/s1
InChIKeyRSRMAVZOAROIEE-CABCVRRESA-N
XLogP2.38
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,3R,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129432761
methyl (1S,2S,3S,4S)-3-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 98515091
5-(imidazol-1-ylmethyl)-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]furan-2-carboxamide
CID 118795926
trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate
CID 97053849
N-[2-(aminomethyl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide;dihydrochloride
CID 119612316
5-(imidazol-1-ylmethyl)-N-(1-phenylcyclopentyl)furan-2-carboxamide
CID 86777635
5-(imidazol-1-ylmethyl)-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]furan-2-carboxamide
CID 95426777
N-cyclopentyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918576
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665565
3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72913156
[5-(imidazol-1-ylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70746608
ethyl N-[(2R)-1-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]-4-methylpentan-2-yl]carbamate
CID 97029177

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate (CID 97053856) is cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate is COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1ccc(Cn2ccnc2)o1.
What is the InChIKey of cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate?
The InChIKey is RSRMAVZOAROIEE-CABCVRRESA-N. The full InChI is InChI=1S/C18H23N3O4/c1-24-18(23)14-5-3-2-4-6-15(14)20-17(22)16-8-7-13(25-16)11-21-10-9-19-12-21/h7-10,12,14-15H,2-6,11H2,1H3,(H,20,22)/t14-,15+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate?
cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[[5-(imidazol-1-ylmethyl)furan-2-carbonyl]amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 97053856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).