6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol

C19H23N3O3 — CID 164624115

IUPAC6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCN(C)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C19H23N3O3/c1-21(2)14-5-8-22(11-14)19(13-3-6-20-7-4-13)15-9-17-18(10-16(15)23)25-12-24-17/h3-4,6-7,9-10,14,19,23H,5,8,11-12H2,1-2H3/t14-,19?/m1/s1
InChIKeyPRYIYGPCRSVVLT-MJTSIZKDSA-N
MW341.41 g/mol
LogP2.24
Rot. Bonds4

About 6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol

6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol (PubChem CID 164624115) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol
PubChem CID164624115
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol
SMILESCN(C)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C19H23N3O3/c1-21(2)14-5-8-22(11-14)19(13-3-6-20-7-4-13)15-9-17-18(10-16(15)23)25-12-24-17/h3-4,6-7,9-10,14,19,23H,5,8,11-12H2,1-2H3/t14-,19?/m1/s1
InChIKeyPRYIYGPCRSVVLT-MJTSIZKDSA-N
XLogP2.24
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol (CID 164624115) is 6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol is CN(C)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1.
What is the InChIKey of 6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol?
The InChIKey is PRYIYGPCRSVVLT-MJTSIZKDSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-21(2)14-5-8-22(11-14)19(13-3-6-20-7-4-13)15-9-17-18(10-16(15)23)25-12-24-17/h3-4,6-7,9-10,14,19,23H,5,8,11-12H2,1-2H3/t14-,19?/m1/s1.
What are the key properties of 6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol?
6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol has a molecular weight of 341.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-pyridin-4-ylmethyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 164624115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).