1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one

C16H26N4O5 — CID 3136623

IUPAC1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one
SMILESO=C1NCCC2C1N=C(N1CCCCC1)N2C1OC(CO)C(O)C1O
InChIInChI=1S/C16H26N4O5/c21-8-10-12(22)13(23)15(25-10)20-9-4-5-17-14(24)11(9)18-16(20)19-6-2-1-3-7-19/h9-13,15,21-23H,1-8H2,(H,17,24)
InChIKeyRKWIRJQBGMGUNJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP-2.16
Rot. Bonds2

About 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one (PubChem CID 3136623) has the molecular formula C16H26N4O5 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one
PubChem CID3136623
Molecular FormulaC16H26N4O5
Molecular Weight354.41 g/mol
Exact Mass354.19
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one
SMILESO=C1NCCC2C1N=C(N1CCCCC1)N2C1OC(CO)C(O)C1O
InChIInChI=1S/C16H26N4O5/c21-8-10-12(22)13(23)15(25-10)20-9-4-5-17-14(24)11(9)18-16(20)19-6-2-1-3-7-19/h9-13,15,21-23H,1-8H2,(H,17,24)
InChIKeyRKWIRJQBGMGUNJ-UHFFFAOYSA-N
XLogP-2.16
TPSA117.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one (CID 3136623) is 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one is O=C1NCCC2C1N=C(N1CCCCC1)N2C1OC(CO)C(O)C1O.
What is the InChIKey of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one?
The InChIKey is RKWIRJQBGMGUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O5/c21-8-10-12(22)13(23)15(25-10)20-9-4-5-17-14(24)11(9)18-16(20)19-6-2-1-3-7-19/h9-13,15,21-23H,1-8H2,(H,17,24).
What are the key properties of 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one?
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one has a molecular weight of 354.41 g/mol, XLogP of -2.16, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-piperidin-1-yl-5,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 3136623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).