3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol

C17H22N2O3 — CID 91095511

IUPAC3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol
SMILESCc1cc(CC2C(O)COC2O)nc(-n2c(C)ccc2C)c1
InChIInChI=1S/C17H22N2O3/c1-10-6-13(8-14-15(20)9-22-17(14)21)18-16(7-10)19-11(2)4-5-12(19)3/h4-7,14-15,17,20-21H,8-9H2,1-3H3
InChIKeyVTNSHVSGDCXJQN-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.67
Rot. Bonds3

About 3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol

3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol (PubChem CID 91095511) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol.

Molecular Properties

Compound Name3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol
PubChem CID91095511
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol
SMILESCc1cc(CC2C(O)COC2O)nc(-n2c(C)ccc2C)c1
InChIInChI=1S/C17H22N2O3/c1-10-6-13(8-14-15(20)9-22-17(14)21)18-16(7-10)19-11(2)4-5-12(19)3/h4-7,14-15,17,20-21H,8-9H2,1-3H3
InChIKeyVTNSHVSGDCXJQN-UHFFFAOYSA-N
XLogP1.67
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol?
The IUPAC name of 3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol (CID 91095511) is 3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol.
What is the SMILES notation for 3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol?
The canonical SMILES for 3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol is Cc1cc(CC2C(O)COC2O)nc(-n2c(C)ccc2C)c1.
What is the InChIKey of 3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol?
The InChIKey is VTNSHVSGDCXJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10-6-13(8-14-15(20)9-22-17(14)21)18-16(7-10)19-11(2)4-5-12(19)3/h4-7,14-15,17,20-21H,8-9H2,1-3H3.
What are the key properties of 3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol?
3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol has a molecular weight of 302.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]methyl]oxolane-2,4-diol is sourced from PubChem (CID 91095511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).