(4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one

C21H24N6O3 — CID 146572082

IUPAC(4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCNCc1nc(N2CCC2)cc2c1CN(c1cccc(N3C(=O)OC[C@@H]3C)n1)C2=O
InChIInChI=1S/C21H24N6O3/c1-13-12-30-21(29)27(13)18-6-3-5-17(24-18)26-11-15-14(20(26)28)9-19(25-7-4-8-25)23-16(15)10-22-2/h3,5-6,9,13,22H,4,7-8,10-12H2,1-2H3/t13-/m0/s1
InChIKeyHLOVGQDLIVFMJH-ZDUSSCGKSA-N
MW408.46 g/mol
LogP1.91
Rot. Bonds5

About (4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 146572082) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID146572082
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name(4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCNCc1nc(N2CCC2)cc2c1CN(c1cccc(N3C(=O)OC[C@@H]3C)n1)C2=O
InChIInChI=1S/C21H24N6O3/c1-13-12-30-21(29)27(13)18-6-3-5-17(24-18)26-11-15-14(20(26)28)9-19(25-7-4-8-25)23-16(15)10-22-2/h3,5-6,9,13,22H,4,7-8,10-12H2,1-2H3/t13-/m0/s1
InChIKeyHLOVGQDLIVFMJH-ZDUSSCGKSA-N
XLogP1.91
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one (CID 146572082) is (4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one is CNCc1nc(N2CCC2)cc2c1CN(c1cccc(N3C(=O)OC[C@@H]3C)n1)C2=O.
What is the InChIKey of (4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is HLOVGQDLIVFMJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13-12-30-21(29)27(13)18-6-3-5-17(24-18)26-11-15-14(20(26)28)9-19(25-7-4-8-25)23-16(15)10-22-2/h3,5-6,9,13,22H,4,7-8,10-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 408.46 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[6-[6-(azetidin-1-yl)-4-(methylaminomethyl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 146572082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).