(3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide

C17H20N4O2 — CID 124617607

IUPAC(3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
SMILESO=C(NCCn1ccnc1)N1CC[C@]2(C1)OCc1ccccc12
InChIInChI=1S/C17H20N4O2/c22-16(19-7-10-20-9-6-18-13-20)21-8-5-17(12-21)15-4-2-1-3-14(15)11-23-17/h1-4,6,9,13H,5,7-8,10-12H2,(H,19,22)/t17-/m1/s1
InChIKeyZGJHEMZACQXWFS-QGZVFWFLSA-N
MW312.37 g/mol
LogP1.72
Rot. Bonds3

About (3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide

(3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide (PubChem CID 124617607) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
PubChem CID124617607
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
SMILESO=C(NCCn1ccnc1)N1CC[C@]2(C1)OCc1ccccc12
InChIInChI=1S/C17H20N4O2/c22-16(19-7-10-20-9-6-18-13-20)21-8-5-17(12-21)15-4-2-1-3-14(15)11-23-17/h1-4,6,9,13H,5,7-8,10-12H2,(H,19,22)/t17-/m1/s1
InChIKeyZGJHEMZACQXWFS-QGZVFWFLSA-N
XLogP1.72
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-ethyl-N-(2-imidazol-1-ylethyl)-2-methylmorpholine-4-carboxamide
CID 99825070
(1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone
CID 141133219
(1-pyridin-2-ylcyclopropyl)-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone
CID 141133211
2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone
CID 124618956
(4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide
CID 95186692
spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-[4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]methanone
CID 151908927
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 166286523
N-(6-methoxy-3-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide
CID 10131986
N-[2-methyl-3-(propan-2-yloxymethyl)phenyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 126773633
N-(2-imidazol-1-ylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739396
1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123353
N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947319

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of (3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide (CID 124617607) is (3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for (3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for (3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide is O=C(NCCn1ccnc1)N1CC[C@]2(C1)OCc1ccccc12.
What is the InChIKey of (3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is ZGJHEMZACQXWFS-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-16(19-7-10-20-9-6-18-13-20)21-8-5-17(12-21)15-4-2-1-3-14(15)11-23-17/h1-4,6,9,13H,5,7-8,10-12H2,(H,19,22)/t17-/m1/s1.
What are the key properties of (3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide?
(3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 124617607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).