5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione

C16H25N3O6 — CID 155917393

IUPAC5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2cn(C)c(=O)[nH]c2=O)CC[C@H]1O
InChIInChI=1S/C16H25N3O6/c1-18-8-11(13(22)17-15(18)24)14(23)19-6-4-12(21)16(9-19,10-20)5-3-7-25-2/h8,12,20-21H,3-7,9-10H2,1-2H3,(H,17,22,24)/t12-,16+/m1/s1
InChIKeyUFNZXDPCJFKUIL-WBMJQRKESA-N
MW355.39 g/mol
LogP-1.31
Rot. Bonds6

About 5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione

5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione (PubChem CID 155917393) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is 5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
PubChem CID155917393
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCOCCC[C@@]1(CO)CN(C(=O)c2cn(C)c(=O)[nH]c2=O)CC[C@H]1O
InChIInChI=1S/C16H25N3O6/c1-18-8-11(13(22)17-15(18)24)14(23)19-6-4-12(21)16(9-19,10-20)5-3-7-25-2/h8,12,20-21H,3-7,9-10H2,1-2H3,(H,17,22,24)/t12-,16+/m1/s1
InChIKeyUFNZXDPCJFKUIL-WBMJQRKESA-N
XLogP-1.31
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione (CID 155917393) is 5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione is COCCC[C@@]1(CO)CN(C(=O)c2cn(C)c(=O)[nH]c2=O)CC[C@H]1O.
What is the InChIKey of 5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is UFNZXDPCJFKUIL-WBMJQRKESA-N. The full InChI is InChI=1S/C16H25N3O6/c1-18-8-11(13(22)17-15(18)24)14(23)19-6-4-12(21)16(9-19,10-20)5-3-7-25-2/h8,12,20-21H,3-7,9-10H2,1-2H3,(H,17,22,24)/t12-,16+/m1/s1.
What are the key properties of 5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione?
5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 355.39 g/mol, XLogP of -1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 155917393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).