[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

C19H22N4O3 — CID 135097506

IUPAC[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCO[C@H]1CN(C(=O)c2ccc3nc(C)[nH]c3c2)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C19H22N4O3/c1-11-6-15(26-22-11)7-14-9-23(10-18(14)25-3)19(24)13-4-5-16-17(8-13)21-12(2)20-16/h4-6,8,14,18H,7,9-10H2,1-3H3,(H,20,21)/t14-,18+/m1/s1
InChIKeyNKWSLHPFQHVUMG-KDOFPFPSSA-N
MW354.41 g/mol
LogP2.50
Rot. Bonds4

About [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (PubChem CID 135097506) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
PubChem CID135097506
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCO[C@H]1CN(C(=O)c2ccc3nc(C)[nH]c3c2)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C19H22N4O3/c1-11-6-15(26-22-11)7-14-9-23(10-18(14)25-3)19(24)13-4-5-16-17(8-13)21-12(2)20-16/h4-6,8,14,18H,7,9-10H2,1-3H3,(H,20,21)/t14-,18+/m1/s1
InChIKeyNKWSLHPFQHVUMG-KDOFPFPSSA-N
XLogP2.50
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135113701
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134701487
5-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135090973
[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 135118692
4-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
CID 135087596
(5-chloro-2-fluorophenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134697919
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 134697771
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 135091669
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 155503912
[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone
CID 135088062
[(3S,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-thiophen-3-ylnaphthalen-1-yl)methanone
CID 175645822
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 135116419

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (CID 135097506) is [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is CO[C@H]1CN(C(=O)c2ccc3nc(C)[nH]c3c2)C[C@H]1Cc1cc(C)no1.
What is the InChIKey of [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The InChIKey is NKWSLHPFQHVUMG-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-11-6-15(26-22-11)7-14-9-23(10-18(14)25-3)19(24)13-4-5-16-17(8-13)21-12(2)20-16/h4-6,8,14,18H,7,9-10H2,1-3H3,(H,20,21)/t14-,18+/m1/s1.
What are the key properties of [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone has a molecular weight of 354.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 135097506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).