3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol

C20H32N4O3 — CID 137252051

IUPAC3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1nc2cn(C(C)C)c(O)c2cc1CN1CCCC(O)(CN(C)C)C1
InChIInChI=1S/C20H32N4O3/c1-14(2)24-11-17-16(19(24)25)9-15(18(21-17)27-5)10-23-8-6-7-20(26,13-23)12-22(3)4/h9,11,14,25-26H,6-8,10,12-13H2,1-5H3
InChIKeyNIJLCRNDRUCTIN-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.22
Rot. Bonds6

About 3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol

3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137252051) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol
PubChem CID137252051
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol
SMILESCOc1nc2cn(C(C)C)c(O)c2cc1CN1CCCC(O)(CN(C)C)C1
InChIInChI=1S/C20H32N4O3/c1-14(2)24-11-17-16(19(24)25)9-15(18(21-17)27-5)10-23-8-6-7-20(26,13-23)12-22(3)4/h9,11,14,25-26H,6-8,10,12-13H2,1-5H3
InChIKeyNIJLCRNDRUCTIN-UHFFFAOYSA-N
XLogP2.22
TPSA73.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol (CID 137252051) is 3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol is COc1nc2cn(C(C)C)c(O)c2cc1CN1CCCC(O)(CN(C)C)C1.
What is the InChIKey of 3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is NIJLCRNDRUCTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-14(2)24-11-17-16(19(24)25)9-15(18(21-17)27-5)10-23-8-6-7-20(26,13-23)12-22(3)4/h9,11,14,25-26H,6-8,10,12-13H2,1-5H3.
What are the key properties of 3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol?
3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 376.50 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]-2-methoxy-6-propan-2-ylpyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137252051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).