N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

C20H20N4O3 — CID 67969603

IUPACN-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4Cc5cccnc5C4)cc3C[C@@H]12
InChIInChI=1S/C20H20N4O3/c1-12(25)22-9-19-18-8-14-7-15(4-5-17(14)24(18)20(26)27-19)23-10-13-3-2-6-21-16(13)11-23/h2-7,18-19H,8-11H2,1H3,(H,22,25)/t18-,19-/m0/s1
InChIKeySGHNMNPSLWGPAS-OALUTQOASA-N
MW364.41 g/mol
LogP1.99
Rot. Bonds3

About N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (PubChem CID 67969603) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
PubChem CID67969603
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4Cc5cccnc5C4)cc3C[C@@H]12
InChIInChI=1S/C20H20N4O3/c1-12(25)22-9-19-18-8-14-7-15(4-5-17(14)24(18)20(26)27-19)23-10-13-3-2-6-21-16(13)11-23/h2-7,18-19H,8-11H2,1H3,(H,22,25)/t18-,19-/m0/s1
InChIKeySGHNMNPSLWGPAS-OALUTQOASA-N
XLogP1.99
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71064232
N-[(6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl)methyl]acetamide
CID 19795216
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CID 42631246
N-[[(3S,3aS)-6-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 138624481
N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 53344718
N-[[(3S,3aS)-1-oxo-6-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 53344658
N-[[6-(4-methylsulfonylphenyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 54542073
N-[[(3S,3aS)-7-fluoro-1-oxo-6-pyrrolo[3,4-b]pyridin-6-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67987108
N-[[(3S,3aR)-6-[6-(2,4-dimethylimidazol-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 59243357
N-[[(3S)-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 25063994
N-[[(3S,3aS)-1-oxo-7-piperazin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56646981
N-[[(3S,3aS)-6-[6-[5-(hydroxymethyl)tetrazol-2-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67987139

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide (CID 67969603) is N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4Cc5cccnc5C4)cc3C[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
The InChIKey is SGHNMNPSLWGPAS-OALUTQOASA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12(25)22-9-19-18-8-14-7-15(4-5-17(14)24(18)20(26)27-19)23-10-13-3-2-6-21-16(13)11-23/h2-7,18-19H,8-11H2,1H3,(H,22,25)/t18-,19-/m0/s1.
What are the key properties of N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide?
N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide has a molecular weight of 364.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide is sourced from PubChem (CID 67969603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).