[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone

C19H22N6O — CID 167956107

IUPAC[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
SMILESCn1ccnc1[C@@H]1CN(C(=O)c2ccc(Cn3ccnc3)cc2)C[C@H]1N
InChIInChI=1S/C19H22N6O/c1-23-8-7-22-18(23)16-11-25(12-17(16)20)19(26)15-4-2-14(3-5-15)10-24-9-6-21-13-24/h2-9,13,16-17H,10-12,20H2,1H3/t16-,17-/m1/s1
InChIKeyNCUIFSXSRVPUCI-IAGOWNOFSA-N
MW350.43 g/mol
LogP1.23
Rot. Bonds4

About [(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone

[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone (PubChem CID 167956107) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
PubChem CID167956107
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
SMILESCn1ccnc1[C@@H]1CN(C(=O)c2ccc(Cn3ccnc3)cc2)C[C@H]1N
InChIInChI=1S/C19H22N6O/c1-23-8-7-22-18(23)16-11-25(12-17(16)20)19(26)15-4-2-14(3-5-15)10-24-9-6-21-13-24/h2-9,13,16-17H,10-12,20H2,1H3/t16-,17-/m1/s1
InChIKeyNCUIFSXSRVPUCI-IAGOWNOFSA-N
XLogP1.23
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(hydroxymethyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 121105751
[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 94022564
1-[1-[4-(imidazol-1-ylmethyl)benzoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121154036
(4-ethylpiperazin-1-yl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 43924627
ethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
CID 43923306
[4-(imidazol-1-ylmethyl)phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165004
2-[1-[4-(imidazol-1-ylmethyl)benzoyl]azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249016
(2,2-dimethylmorpholin-4-yl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 86991463
N-cyclopentyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918576
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 90594651
[4-(imidazol-1-ylmethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346774
4-(imidazol-1-ylmethyl)benzoate
CID 42555847

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone (CID 167956107) is [(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone is Cn1ccnc1[C@@H]1CN(C(=O)c2ccc(Cn3ccnc3)cc2)C[C@H]1N.
What is the InChIKey of [(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
The InChIKey is NCUIFSXSRVPUCI-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H22N6O/c1-23-8-7-22-18(23)16-11-25(12-17(16)20)19(26)15-4-2-14(3-5-15)10-24-9-6-21-13-24/h2-9,13,16-17H,10-12,20H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone?
[(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone has a molecular weight of 350.43 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-(1-methylimidazol-2-yl)pyrrolidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 167956107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).