(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

C22H23N3O2 — CID 159286907

IUPAC(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
SMILESCC1CC(C2=NCc3cc(CC(=O)C[C@H](C)c4ccccc4)ncc32)=NO1
InChIInChI=1S/C22H23N3O2/c1-14(16-6-4-3-5-7-16)8-19(26)11-18-10-17-12-24-22(20(17)13-23-18)21-9-15(2)27-25-21/h3-7,10,13-15H,8-9,11-12H2,1-2H3/t14-,15?/m0/s1
InChIKeyKZPYMRXSVAXVGS-MLCCFXAWSA-N
MW361.44 g/mol
LogP3.85
Rot. Bonds6

About (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

(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 (PubChem CID 159286907) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159286907
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name(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
SMILESCC1CC(C2=NCc3cc(CC(=O)C[C@H](C)c4ccccc4)ncc32)=NO1
InChIInChI=1S/C22H23N3O2/c1-14(16-6-4-3-5-7-16)8-19(26)11-18-10-17-12-24-22(20(17)13-23-18)21-9-15(2)27-25-21/h3-7,10,13-15H,8-9,11-12H2,1-2H3/t14-,15?/m0/s1
InChIKeyKZPYMRXSVAXVGS-MLCCFXAWSA-N
XLogP3.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 148560025
methyl 2-[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]cyclopropane-1-carboxylate
CID 157252177
4-[[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]oxy]cyclohexane-1-carbonitrile
CID 158743985
(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 153116290
(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one
CID 160650270
4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 160987942
(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 162027089
2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 147064037
(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 159097824
(4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 147938915
(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one
CID 160718753

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CC(C2=NCc3cc(CC(=O)C[C@H](C)c4ccccc4)ncc32)=NO1.
What is the InChIKey of (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?
The InChIKey is KZPYMRXSVAXVGS-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14(16-6-4-3-5-7-16)8-19(26)11-18-10-17-12-24-22(20(17)13-23-18)21-9-15(2)27-25-21/h3-7,10,13-15H,8-9,11-12H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 361.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159286907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).