[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

C23H22N2O3 — CID 163739907

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1cc2c(cn1)CN(Cc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C23H22N2O3/c26-23(17-4-2-1-3-5-17)20-11-18-14-25(15-19(18)12-24-20)13-16-6-7-21-22(10-16)28-9-8-27-21/h1-7,10-12,23,26H,8-9,13-15H2
InChIKeyLGWCRINZAKHQKI-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.45
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol

[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (PubChem CID 163739907) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
PubChem CID163739907
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1cc2c(cn1)CN(Cc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C23H22N2O3/c26-23(17-4-2-1-3-5-17)20-11-18-14-25(15-19(18)12-24-20)13-16-6-7-21-22(10-16)28-9-8-27-21/h1-7,10-12,23,26H,8-9,13-15H2
InChIKeyLGWCRINZAKHQKI-UHFFFAOYSA-N
XLogP3.45
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol (CID 163739907) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is OC(c1ccccc1)c1cc2c(cn1)CN(Cc1ccc3c(c1)OCCO3)C2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
The InChIKey is LGWCRINZAKHQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-23(17-4-2-1-3-5-17)20-11-18-14-25(15-19(18)12-24-20)13-16-6-7-21-22(10-16)28-9-8-27-21/h1-7,10-12,23,26H,8-9,13-15H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol has a molecular weight of 374.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol is sourced from PubChem (CID 163739907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).