[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone

C17H22N4O3 — CID 120762402

IUPAC[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)cc(C)n1
InChIInChI=1S/C17H22N4O3/c1-11-4-12(5-16(19-11)24-3)17(23)21-8-14(10-22)15(9-21)13-6-18-20(2)7-13/h4-7,14-15,22H,8-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyMFKLESRHAKYWJW-GJZGRUSLSA-N
MW330.39 g/mol
LogP0.98
Rot. Bonds4

About [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone

[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone (PubChem CID 120762402) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone
PubChem CID120762402
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)cc(C)n1
InChIInChI=1S/C17H22N4O3/c1-11-4-12(5-16(19-11)24-3)17(23)21-8-14(10-22)15(9-21)13-6-18-20(2)7-13/h4-7,14-15,22H,8-10H2,1-3H3/t14-,15-/m0/s1
InChIKeyMFKLESRHAKYWJW-GJZGRUSLSA-N
XLogP0.98
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone?
The IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone (CID 120762402) is [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone?
The canonical SMILES for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone is COc1cc(C(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)cc(C)n1.
What is the InChIKey of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone?
The InChIKey is MFKLESRHAKYWJW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-4-12(5-16(19-11)24-3)17(23)21-8-14(10-22)15(9-21)13-6-18-20(2)7-13/h4-7,14-15,22H,8-10H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone?
[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone has a molecular weight of 330.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(2-methoxy-6-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 120762402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).