(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one

C22H26N2O3 — CID 160650270

IUPAC(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@H](c3ccccc3)[C@@H](O)C(C)C)ncc21
InChIInChI=1S/C22H26N2O3/c1-14(2)21(26)19(15-7-5-4-6-8-15)11-18(25)10-17-9-16-12-24-22(27-3)20(16)13-23-17/h4-9,13-14,19,21,26H,10-12H2,1-3H3/t19-,21+/m1/s1
InChIKeyRKICBBYGNVEATJ-CTNGQTDRSA-N
MW366.46 g/mol
LogP3.29
Rot. Bonds7

About (4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one

(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one (PubChem CID 160650270) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one
PubChem CID160650270
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one
SMILESCOC1=NCc2cc(CC(=O)C[C@H](c3ccccc3)[C@@H](O)C(C)C)ncc21
InChIInChI=1S/C22H26N2O3/c1-14(2)21(26)19(15-7-5-4-6-8-15)11-18(25)10-17-9-16-12-24-22(27-3)20(16)13-23-17/h4-9,13-14,19,21,26H,10-12H2,1-3H3/t19-,21+/m1/s1
InChIKeyRKICBBYGNVEATJ-CTNGQTDRSA-N
XLogP3.29
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 153116290
(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 159097824
4-[[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]oxy]cyclohexane-1-carbonitrile
CID 158743985
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
methyl 2-[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]cyclopropane-1-carboxylate
CID 157252177
N-[(1R)-1-phenylethyl]-2-(3-phenylmethoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)acetamide
CID 158141525
(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one
CID 160718753
(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 148560025
(4S)-1-[3-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 159286907
(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 162027089
2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 158824127
2-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 158824128

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one?
The IUPAC name of (4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one (CID 160650270) is (4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one.
What is the SMILES notation for (4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one?
The canonical SMILES for (4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one is COC1=NCc2cc(CC(=O)C[C@H](c3ccccc3)[C@@H](O)C(C)C)ncc21.
What is the InChIKey of (4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one?
The InChIKey is RKICBBYGNVEATJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14(2)21(26)19(15-7-5-4-6-8-15)11-18(25)10-17-9-16-12-24-22(27-3)20(16)13-23-17/h4-9,13-14,19,21,26H,10-12H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of (4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one?
(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one has a molecular weight of 366.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one is sourced from PubChem (CID 160650270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).