3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H31N3O3 — CID 137357332

IUPAC3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCc1cc2c(nc1N1CCC(OCC3(C)CC3)C3CC31)C(CO)N(C)C2=O
InChIInChI=1S/C22H31N3O3/c1-4-13-9-15-19(17(11-26)24(3)21(15)27)23-20(13)25-8-5-18(14-10-16(14)25)28-12-22(2)6-7-22/h9,14,16-18,26H,4-8,10-12H2,1-3H3
InChIKeyZETJWSJCEFEBDQ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.55
Rot. Bonds6

About 3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 137357332) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID137357332
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCc1cc2c(nc1N1CCC(OCC3(C)CC3)C3CC31)C(CO)N(C)C2=O
InChIInChI=1S/C22H31N3O3/c1-4-13-9-15-19(17(11-26)24(3)21(15)27)23-20(13)25-8-5-18(14-10-16(14)25)28-12-22(2)6-7-22/h9,14,16-18,26H,4-8,10-12H2,1-3H3
InChIKeyZETJWSJCEFEBDQ-UHFFFAOYSA-N
XLogP2.55
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 137357332) is 3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is CCc1cc2c(nc1N1CCC(OCC3(C)CC3)C3CC31)C(CO)N(C)C2=O.
What is the InChIKey of 3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZETJWSJCEFEBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-13-9-15-19(17(11-26)24(3)21(15)27)23-20(13)25-8-5-18(14-10-16(14)25)28-12-22(2)6-7-22/h9,14,16-18,26H,4-8,10-12H2,1-3H3.
What are the key properties of 3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 385.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 137357332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).