N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide

C22H22N4O4 — CID 158823369

IUPACN-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
SMILESCOC1=NCc2cc(CC(=O)N[C@@H](c3ccccc3)C(C)O)nc(-c3cnco3)c21
InChIInChI=1S/C22H22N4O4/c1-13(27)20(14-6-4-3-5-7-14)26-18(28)9-16-8-15-10-24-22(29-2)19(15)21(25-16)17-11-23-12-30-17/h3-8,11-13,20,27H,9-10H2,1-2H3,(H,26,28)/t13?,20-/m1/s1
InChIKeyIWDNIRRSGQOQDM-LCNBYPMKSA-N
MW406.44 g/mol
LogP2.42
Rot. Bonds6

About N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide

N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide (PubChem CID 158823369) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
PubChem CID158823369
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
SMILESCOC1=NCc2cc(CC(=O)N[C@@H](c3ccccc3)C(C)O)nc(-c3cnco3)c21
InChIInChI=1S/C22H22N4O4/c1-13(27)20(14-6-4-3-5-7-14)26-18(28)9-16-8-15-10-24-22(29-2)19(15)21(25-16)17-11-23-12-30-17/h3-8,11-13,20,27H,9-10H2,1-2H3,(H,26,28)/t13?,20-/m1/s1
InChIKeyIWDNIRRSGQOQDM-LCNBYPMKSA-N
XLogP2.42
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-methoxy-4-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 161137251
2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(S)-(2-methylpyrazol-3-yl)-phenylmethyl]acetamide
CID 157265556
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]-2-(1H-pyrazolo[3,4-c]pyridin-5-yl)acetamide
CID 147317003
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 159295798
N-[(1R)-1-phenylethyl]-2-(3-phenylmethoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)acetamide
CID 158141525
(4R)-4-(1-hydroxycyclobutyl)-1-[4-(hydroxymethyl)-3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylbutan-2-one
CID 149499510
2-(4-methoxyphenyl)-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 974465
2-(4-methoxyphenyl)-N-(2-methyl-1-phenylpropyl)acetamide
CID 2964250
(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 160768328
(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
N-(2-methyl-1-phenylpropyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78813908
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 158888196

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide (CID 158823369) is N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide is COC1=NCc2cc(CC(=O)N[C@@H](c3ccccc3)C(C)O)nc(-c3cnco3)c21.
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
The InChIKey is IWDNIRRSGQOQDM-LCNBYPMKSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13(27)20(14-6-4-3-5-7-14)26-18(28)9-16-8-15-10-24-22(29-2)19(15)21(25-16)17-11-23-12-30-17/h3-8,11-13,20,27H,9-10H2,1-2H3,(H,26,28)/t13?,20-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide?
N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide has a molecular weight of 406.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylpropyl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 158823369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).