(4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C18H27N3 — CID 130975158

IUPAC(4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(CN2CCC(N3CCC[C@@H]4CNC[C@@H]43)C2)cc1
InChIInChI=1S/C18H27N3/c1-2-5-15(6-3-1)13-20-10-8-17(14-20)21-9-4-7-16-11-19-12-18(16)21/h1-3,5-6,16-19H,4,7-14H2/t16-,17?,18+/m1/s1
InChIKeySVVNMYGZHPUUCP-BLAYRMRBSA-N
MW285.43 g/mol
LogP1.94
Rot. Bonds3

About (4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 130975158) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID130975158
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name(4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(CN2CCC(N3CCC[C@@H]4CNC[C@@H]43)C2)cc1
InChIInChI=1S/C18H27N3/c1-2-5-15(6-3-1)13-20-10-8-17(14-20)21-9-4-7-16-11-19-12-18(16)21/h1-3,5-6,16-19H,4,7-14H2/t16-,17?,18+/m1/s1
InChIKeySVVNMYGZHPUUCP-BLAYRMRBSA-N
XLogP1.94
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(3aS,6aS)-1-[1-(2-phenylethyl)piperidin-4-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 121497137
(4aR,7aR)-1-cyclopropyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 131002494
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085
1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680755
1-(1-benzylpyrrolidin-3-yl)piperidin-3-amine
CID 61296822
6-benzyl-3,6-diazabicyclo[3.2.0]heptane
CID 83669976
1-(1-phenylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677894
N-(azetidin-3-yl)-1-benzyl-N-methylpiperidin-3-amine
CID 66187288
1-benzyl-2-piperidin-3-ylpiperidine
CID 82380311
2-(1-benzylpiperidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-amine
CID 130871523
1-[1-[(1-benzylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120967671
1-benzyl-4-[(2R)-2-methylpiperidin-1-yl]piperidine
CID 30983085

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 130975158) is (4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is c1ccc(CN2CCC(N3CCC[C@@H]4CNC[C@@H]43)C2)cc1.
What is the InChIKey of (4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is SVVNMYGZHPUUCP-BLAYRMRBSA-N. The full InChI is InChI=1S/C18H27N3/c1-2-5-15(6-3-1)13-20-10-8-17(14-20)21-9-4-7-16-11-19-12-18(16)21/h1-3,5-6,16-19H,4,7-14H2/t16-,17?,18+/m1/s1.
What are the key properties of (4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 285.43 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 130975158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).