6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C21H31N3O3 — CID 129277901

IUPAC6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1c(N2CCC(OCC3(C)CC3)CC2)nc2c(c1C)C(=O)N(CCO)C2
InChIInChI=1S/C21H31N3O3/c1-14-15(2)19(22-17-12-24(10-11-25)20(26)18(14)17)23-8-4-16(5-9-23)27-13-21(3)6-7-21/h16,25H,4-13H2,1-3H3
InChIKeyLETYSZFAVQBUMZ-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.43
Rot. Bonds6

About 6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277901) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129277901
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1c(N2CCC(OCC3(C)CC3)CC2)nc2c(c1C)C(=O)N(CCO)C2
InChIInChI=1S/C21H31N3O3/c1-14-15(2)19(22-17-12-24(10-11-25)20(26)18(14)17)23-8-4-16(5-9-23)27-13-21(3)6-7-21/h16,25H,4-13H2,1-3H3
InChIKeyLETYSZFAVQBUMZ-UHFFFAOYSA-N
XLogP2.43
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129277901) is 6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1c(N2CCC(OCC3(C)CC3)CC2)nc2c(c1C)C(=O)N(CCO)C2.
What is the InChIKey of 6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is LETYSZFAVQBUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14-15(2)19(22-17-12-24(10-11-25)20(26)18(14)17)23-8-4-16(5-9-23)27-13-21(3)6-7-21/h16,25H,4-13H2,1-3H3.
What are the key properties of 6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 373.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).