1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine

C23H26BrN3O2 — CID 10479188

IUPAC1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine
SMILESCOc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIInChI=1S/C23H26BrN3O2/c1-28-22-8-7-19(24)11-21(22)23-26-20(16-29-23)13-25-12-18-9-10-27(15-18)14-17-5-3-2-4-6-17/h2-8,11,16,18,25H,9-10,12-15H2,1H3/t18-/m0/s1
InChIKeyHKAWCIGAEVMZGN-SFHVURJKSA-N
MW456.38 g/mol
LogP4.72
Rot. Bonds8

About 1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine

1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine (PubChem CID 10479188) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine
PubChem CID10479188
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC Name1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine
SMILESCOc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIInChI=1S/C23H26BrN3O2/c1-28-22-8-7-19(24)11-21(22)23-26-20(16-29-23)13-25-12-18-9-10-27(15-18)14-17-5-3-2-4-6-17/h2-8,11,16,18,25H,9-10,12-15H2,1H3/t18-/m0/s1
InChIKeyHKAWCIGAEVMZGN-SFHVURJKSA-N
XLogP4.72
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine (CID 10479188) is 1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine is COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)co1.
What is the InChIKey of 1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine?
The InChIKey is HKAWCIGAEVMZGN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-28-22-8-7-19(24)11-21(22)23-26-20(16-29-23)13-25-12-18-9-10-27(15-18)14-17-5-3-2-4-6-17/h2-8,11,16,18,25H,9-10,12-15H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine?
1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine has a molecular weight of 456.38 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-benzylpyrrolidin-3-yl]-N-[[2-(5-bromo-2-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine is sourced from PubChem (CID 10479188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).