(4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one

C23H26N2O4 — CID 149499510

IUPAC(4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@H](c3ccccc3)C3(O)CCC3)nc(CO)c21
InChIInChI=1S/C23H26N2O4/c1-29-22-21-16(13-24-22)10-17(25-20(21)14-26)11-18(27)12-19(23(28)8-5-9-23)15-6-3-2-4-7-15/h2-4,6-7,10,19,26,28H,5,8-9,11-14H2,1H3/t19-/m1/s1
InChIKeyZGSDSWJASGKZKR-LJQANCHMSA-N
MW394.47 g/mol
LogP2.68
Rot. Bonds7

About (4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one

(4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one (PubChem CID 149499510) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name(4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one
PubChem CID149499510
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@H](c3ccccc3)C3(O)CCC3)nc(CO)c21
InChIInChI=1S/C23H26N2O4/c1-29-22-21-16(13-24-22)10-17(25-20(21)14-26)11-18(27)12-19(23(28)8-5-9-23)15-6-3-2-4-7-15/h2-4,6-7,10,19,26,28H,5,8-9,11-14H2,1H3/t19-/m1/s1
InChIKeyZGSDSWJASGKZKR-LJQANCHMSA-N
XLogP2.68
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 160768328
(4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 153194572
2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide
CID 157265556
(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
(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one
CID 160650270
2-[3-methoxy-4-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 161137251
(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 153116290
(4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 153269818
1-(4-hydroxy-1-phenylbutyl)cyclohexan-1-ol
CID 129084956
(4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one
CID 161412005
(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 159847946
4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 160987942

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one?
The IUPAC name of (4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one (CID 149499510) is (4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one.
What is the SMILES notation for (4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one?
The canonical SMILES for (4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one is COC1=NCc2cc(CC(=O)C[C@H](c3ccccc3)C3(O)CCC3)nc(CO)c21.
What is the InChIKey of (4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one?
The InChIKey is ZGSDSWJASGKZKR-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-29-22-21-16(13-24-22)10-17(25-20(21)14-26)11-18(27)12-19(23(28)8-5-9-23)15-6-3-2-4-7-15/h2-4,6-7,10,19,26,28H,5,8-9,11-14H2,1H3/t19-/m1/s1.
What are the key properties of (4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one?
(4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one has a molecular weight of 394.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one is sourced from PubChem (CID 149499510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).