(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H21N3 — CID 113451676

IUPAC(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccc(CN2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C14H21N3/c1-11-4-5-12(7-16-11)8-17-9-13-3-2-6-15-14(13)10-17/h4-5,7,13-15H,2-3,6,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyAHYMPWMIDRCBAX-UONOGXRCSA-N
MW231.34 g/mol
LogP1.57
Rot. Bonds2

About (4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 113451676) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID113451676
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccc(CN2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C14H21N3/c1-11-4-5-12(7-16-11)8-17-9-13-3-2-6-15-14(13)10-17/h4-5,7,13-15H,2-3,6,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyAHYMPWMIDRCBAX-UONOGXRCSA-N
XLogP1.57
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 113451676) is (4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1ccc(CN2C[C@@H]3CCCN[C@@H]3C2)cn1.
What is the InChIKey of (4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is AHYMPWMIDRCBAX-UONOGXRCSA-N. The full InChI is InChI=1S/C14H21N3/c1-11-4-5-12(7-16-11)8-17-9-13-3-2-6-15-14(13)10-17/h4-5,7,13-15H,2-3,6,8-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 231.34 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 113451676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).