(4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide

C12H23N3O — CID 97377267

IUPAC(4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESCC(C)CNC(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H23N3O/c1-9(2)6-14-12(16)15-7-10-4-3-5-13-11(10)8-15/h9-11,13H,3-8H2,1-2H3,(H,14,16)/t10-,11+/m0/s1
InChIKeyRPXOGKWGEUUZLN-WDEREUQCSA-N
MW225.34 g/mol
LogP1.04
Rot. Bonds2

About (4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide

(4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide (PubChem CID 97377267) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
PubChem CID97377267
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESCC(C)CNC(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C12H23N3O/c1-9(2)6-14-12(16)15-7-10-4-3-5-13-11(10)8-15/h9-11,13H,3-8H2,1-2H3,(H,14,16)/t10-,11+/m0/s1
InChIKeyRPXOGKWGEUUZLN-WDEREUQCSA-N
XLogP1.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The IUPAC name of (4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide (CID 97377267) is (4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide.
What is the SMILES notation for (4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The canonical SMILES for (4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide is CC(C)CNC(=O)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The InChIKey is RPXOGKWGEUUZLN-WDEREUQCSA-N. The full InChI is InChI=1S/C12H23N3O/c1-9(2)6-14-12(16)15-7-10-4-3-5-13-11(10)8-15/h9-11,13H,3-8H2,1-2H3,(H,14,16)/t10-,11+/m0/s1.
What are the key properties of (4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
(4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide has a molecular weight of 225.34 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 97377267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).