(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one

C21H24N2O3 — CID 160768328

IUPAC(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESCCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccccc3)nc(CO)c21
InChIInChI=1S/C21H24N2O3/c1-3-26-21-20-16(12-22-21)10-17(23-19(20)13-24)11-18(25)9-14(2)15-7-5-4-6-8-15/h4-8,10,14,24H,3,9,11-13H2,1-2H3/t14-/m0/s1
InChIKeyRYZBRLUYNIPOSY-AWEZNQCLSA-N
MW352.43 g/mol
LogP3.18
Rot. Bonds7

About (4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one

(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (PubChem CID 160768328) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
PubChem CID160768328
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESCCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccccc3)nc(CO)c21
InChIInChI=1S/C21H24N2O3/c1-3-26-21-20-16(12-22-21)10-17(23-19(20)13-24)11-18(25)9-14(2)15-7-5-4-6-8-15/h4-8,10,14,24H,3,9,11-13H2,1-2H3/t14-/m0/s1
InChIKeyRYZBRLUYNIPOSY-AWEZNQCLSA-N
XLogP3.18
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one
CID 161412005
(4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one
CID 149499510
(4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 153194572
(4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 153269818
2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide
CID 157265556
4-[[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]oxy]cyclohexane-1-carbonitrile
CID 158743985
(4S)-4-(3,4-dichlorophenyl)-1-[4-[(1S)-1-hydroxyethyl]-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 153206230
(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 153116290
methyl 2-[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]cyclopropane-1-carboxylate
CID 157252177
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 159847946
(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 160932939

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The IUPAC name of (4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (CID 160768328) is (4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The canonical SMILES for (4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is CCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccccc3)nc(CO)c21.
What is the InChIKey of (4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The InChIKey is RYZBRLUYNIPOSY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-26-21-20-16(12-22-21)10-17(23-19(20)13-24)11-18(25)9-14(2)15-7-5-4-6-8-15/h4-8,10,14,24H,3,9,11-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one has a molecular weight of 352.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is sourced from PubChem (CID 160768328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).