[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone

C18H30N4O3 — CID 91920859

IUPAC[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CC[C@H](CO)[C@H](N(C)C)C2)c1CN1CCCC1
InChIInChI=1S/C18H30N4O3/c1-13-15(10-21-7-4-5-8-21)17(19-25-13)18(24)22-9-6-14(12-23)16(11-22)20(2)3/h14,16,23H,4-12H2,1-3H3/t14-,16-/m1/s1
InChIKeyNAGRZMXHAVYDET-GDBMZVCRSA-N
MW350.46 g/mol
LogP0.96
Rot. Bonds5

About [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone

[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone (PubChem CID 91920859) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone
PubChem CID91920859
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CC[C@H](CO)[C@H](N(C)C)C2)c1CN1CCCC1
InChIInChI=1S/C18H30N4O3/c1-13-15(10-21-7-4-5-8-21)17(19-25-13)18(24)22-9-6-14(12-23)16(11-22)20(2)3/h14,16,23H,4-12H2,1-3H3/t14-,16-/m1/s1
InChIKeyNAGRZMXHAVYDET-GDBMZVCRSA-N
XLogP0.96
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone (CID 91920859) is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone is Cc1onc(C(=O)N2CC[C@H](CO)[C@H](N(C)C)C2)c1CN1CCCC1.
What is the InChIKey of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is NAGRZMXHAVYDET-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-13-15(10-21-7-4-5-8-21)17(19-25-13)18(24)22-9-6-14(12-23)16(11-22)20(2)3/h14,16,23H,4-12H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone?
[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 350.46 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-[5-methyl-4-(pyrrolidin-1-ylmethyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 91920859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).