(3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one

C13H18N4O — CID 141339002

IUPAC(3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESC[C@H]1CN(c2ccncc2N)C[C@H]2CC(=O)N[C@@H]21
InChIInChI=1S/C13H18N4O/c1-8-6-17(11-2-3-15-5-10(11)14)7-9-4-12(18)16-13(8)9/h2-3,5,8-9,13H,4,6-7,14H2,1H3,(H,16,18)/t8-,9+,13+/m0/s1
InChIKeyVAFNOTJQUPPMFQ-IGJMFERPSA-N
MW246.31 g/mol
LogP0.62
Rot. Bonds1

About (3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one

(3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one (PubChem CID 141339002) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
PubChem CID141339002
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
SMILESC[C@H]1CN(c2ccncc2N)C[C@H]2CC(=O)N[C@@H]21
InChIInChI=1S/C13H18N4O/c1-8-6-17(11-2-3-15-5-10(11)14)7-9-4-12(18)16-13(8)9/h2-3,5,8-9,13H,4,6-7,14H2,1H3,(H,16,18)/t8-,9+,13+/m0/s1
InChIKeyVAFNOTJQUPPMFQ-IGJMFERPSA-N
XLogP0.62
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of (3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one (CID 141339002) is (3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for (3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for (3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one is C[C@H]1CN(c2ccncc2N)C[C@H]2CC(=O)N[C@@H]21.
What is the InChIKey of (3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
The InChIKey is VAFNOTJQUPPMFQ-IGJMFERPSA-N. The full InChI is InChI=1S/C13H18N4O/c1-8-6-17(11-2-3-15-5-10(11)14)7-9-4-12(18)16-13(8)9/h2-3,5,8-9,13H,4,6-7,14H2,1H3,(H,16,18)/t8-,9+,13+/m0/s1.
What are the key properties of (3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one?
(3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one has a molecular weight of 246.31 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-5-(3-amino-4-pyridinyl)-7-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 141339002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).