[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone

C21H22N4O2 — CID 133121367

IUPAC[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
SMILESCOc1cccc([C@@H]2CN(C(=O)c3ccc(-n4ccnc4)cc3)C[C@H]2N)c1
InChIInChI=1S/C21H22N4O2/c1-27-18-4-2-3-16(11-18)19-12-25(13-20(19)22)21(26)15-5-7-17(8-6-15)24-10-9-23-14-24/h2-11,14,19-20H,12-13,22H2,1H3/t19-,20+/m0/s1
InChIKeyMFTVDPYZJOQIED-VQTJNVASSA-N
MW362.43 g/mol
LogP2.45
Rot. Bonds4

About [(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone

[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone (PubChem CID 133121367) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
PubChem CID133121367
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
SMILESCOc1cccc([C@@H]2CN(C(=O)c3ccc(-n4ccnc4)cc3)C[C@H]2N)c1
InChIInChI=1S/C21H22N4O2/c1-27-18-4-2-3-16(11-18)19-12-25(13-20(19)22)21(26)15-5-7-17(8-6-15)24-10-9-23-14-24/h2-11,14,19-20H,12-13,22H2,1H3/t19-,20+/m0/s1
InChIKeyMFTVDPYZJOQIED-VQTJNVASSA-N
XLogP2.45
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 72881044
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 156604303
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 72940098
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
CID 156606721
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 72903633
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 72866026
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72920928
1-[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylsulfanyl)ethanone
CID 156607132
[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 70746068
(4-imidazol-1-ylphenyl)-[3-(3-methylphenyl)piperidin-1-yl]methanone
CID 70777670
1-benzoyl-N,N-diethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42830442
N-ethyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42830456

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone (CID 133121367) is [(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone is COc1cccc([C@@H]2CN(C(=O)c3ccc(-n4ccnc4)cc3)C[C@H]2N)c1.
What is the InChIKey of [(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
The InChIKey is MFTVDPYZJOQIED-VQTJNVASSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-27-18-4-2-3-16(11-18)19-12-25(13-20(19)22)21(26)15-5-7-17(8-6-15)24-10-9-23-14-24/h2-11,14,19-20H,12-13,22H2,1H3/t19-,20+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone?
[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone has a molecular weight of 362.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone is sourced from PubChem (CID 133121367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).